NCI60_032867
TL;DR: NCI60_032867 (CAS 286412-17-7) is a chemical compound with molecular formula C21H17N3O2S and molecular weight 375.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-amino-4-(4-methylphenyl)-7,7-dioxo-5,6-dihydro-[1]benzothiepino[5,4-b]pyridine-3-carbonitrile
Also Known As: NCI60_032867, [1]Benzothiepino[5,4-b]pyridine-3-carbonitrile, 2-amino-5,6-dihydro-4-(4-methylphenyl)-, 7,7-dioxide, 2-amino-7,7-dioxo-4-(p-tolyl)-5,6-dihydro-[1]benzothiepino[5,4-b]pyridine-3-carbonitrile, 2-amino-4-(4-methylphenyl)-5,6-dihydro[1]benzothiepino[5,4-b]pyridine-3-carbonitrile 7,7-dioxide, 2-amino-4-(4-methylphenyl)-7,7-dioxo-5,6-dihydro-[1]benzothiepino[5,4-b]pyridine-3-carbonitrile
| Molecular Formula | C21H17N3O2S |
|---|---|
| Molecular Weight | 375.10 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 105.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 375.10416 |
| Heavy Atoms | 27 |
| Complexity | 686.0 |
Chemical Identifiers
| CAS Number | 286412-17-7 |
|---|---|
| SMILES | CC1=CC=C(C=C1)C2=C3CCS(=O)(=O)C4=CC=CC=C4C3=NC(=C2C#N)N |
| InChIKey | PLAPUURTMRPLSM-UHFFFAOYSA-N |
Product Overview
NCI60_032867 (CAS 286412-17-7), with molecular formula C21H17N3O2S and molecular weight 375.10 g/mol. IUPAC: 2-amino-4-(4-methylphenyl)-7,7-dioxo-5,6-dihydro-[1]benzothiepino[5,4-b]pyridine-3-carbonitrile.
Chemical Property Profile of NCI60_032867
Property Insights of NCI60_032867
The XLogP value of 3.7 indicates that NCI60_032867 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 105.0 Ų falls within the moderate polarity range, balancing permeability and solubility for NCI60_032867. Following Lipinski's Rule of Five, NCI60_032867 has 1 hydrogen bond donor(s) and 5 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 NCI60_032867?
The CAS number of NCI60_032867 is 286412-17-7.
What is the molecular formula of NCI60_032867?
The molecular formula of NCI60_032867 is C21H17N3O2S.
What is the molecular weight of NCI60_032867?
The molecular weight of NCI60_032867 is 375.10 g/mol.
Where can I buy NCI60_032867?
You can request a quote for NCI60_032867 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for NCI60_032867?
Yes, KEHONG BIO provides custom synthesis services for NCI60_032867 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.