Methyl 3-allyl-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylate
TL;DR: Methyl 3-allyl-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylate (CAS 310448-90-9) is a chemical compound with molecular formula C13H12N2O3S and molecular weight 276.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxylate
Also Known As: methyl 3-allyl-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylate, methyl 4-oxo-3-(prop-2-en-1-yl)-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylate, methyl 4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxylate, methyl3-allyl-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylate, methyl 4-oxo-3-prop-2-enyl-2-sulfanyl-3-hydroquinazoline-7-carboxylate
| Molecular Formula | C13H12N2O3S |
|---|---|
| Molecular Weight | 276.06 g/mol |
| LogP | 2.03169 |
| Topological Polar Surface Area | 64.09 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 276.05685 |
| Heavy Atoms | 19 |
| Complexity | 773.5325 |
Chemical Identifiers
| CAS Number | 310448-90-9 |
|---|---|
| SMILES | COC(=O)C1=CC2=C(C=C1)C(=O)N(C(=S)N2)CC=C |
Product Overview
Methyl 3-allyl-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylate (CAS 310448-90-9), with molecular formula C13H12N2O3S and molecular weight 276.06 g/mol. IUPAC: methyl 4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxylate.
Chemical Property Profile of Methyl 3-allyl-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylate
Property Insights of Methyl 3-allyl-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylate
The XLogP value of 2.03169 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3-allyl-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylate. The TPSA of 64.09 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 3-allyl-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylate. Following Lipinski's Rule of Five, Methyl 3-allyl-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylate has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Methyl 3-allyl-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylate?
The CAS number of Methyl 3-allyl-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylate is 310448-90-9.
What is the molecular formula of Methyl 3-allyl-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylate?
The molecular formula of Methyl 3-allyl-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylate is C13H12N2O3S.
What is the molecular weight of Methyl 3-allyl-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylate?
The molecular weight of Methyl 3-allyl-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylate is 276.06 g/mol.
Where can I buy Methyl 3-allyl-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylate?
You can request a quote for Methyl 3-allyl-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3-allyl-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-allyl-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.