C21H25N3S.C4H4O4.1/2H2O
TL;DR: C21H25N3S.C4H4O4.1/2H2O (CAS 51724-16-4) is a chemical compound with molecular formula C25H29N3O4S and molecular weight 467.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(Z)-4-hydroxy-4-oxobut-2-enoate;6-(4-methylpiperazin-4-ium-1-yl)-8-propan-2-yl-[1]benzothiepino[2,3-b]pyridine
Also Known As: C21H25N3S.C4H4O4.1/2H2O, C21-H25-N3-S.C4-H4-O4.1/2H2-O, 6-(4-Methylpiperazino)-8-isopropylbenzo(b)pyrido(3,2-f)thiepin maleate hemihydrate, (1)Benzothiepino(2,3-b)pyridine, 8-(1-methylethyl)-6-(4-methyl-1-piperazinyl)-, (Z)-2-butenedioate, hydrate (2:2:1), (1)BENZOTHIEPINO(2,3-b)PYRIDINE, 8-(1-METHYLETHYL)-6-(4-METHYL-1-PIPERAZINYL)-,
| Molecular Formula | C25H29N3O4S |
|---|---|
| Molecular Weight | 467.19 g/mol |
| LogP | 1.3751 |
| Topological Polar Surface Area | 98.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 467.18787 |
| Heavy Atoms | 33 |
| Complexity | 1057.0718 |
Chemical Identifiers
| CAS Number | 51724-16-4 |
|---|---|
| SMILES | CC(C)C1=CC2=C(C=C1)SC3=C(C=CC=N3)C=C2N4CC[NH+](CC4)C.C(=C\C(=O)[O-])\C(=O)O |
Product Overview
C21H25N3S.C4H4O4.1/2H2O (CAS 51724-16-4), with molecular formula C25H29N3O4S and molecular weight 467.19 g/mol. IUPAC: (Z)-4-hydroxy-4-oxobut-2-enoate;6-(4-methylpiperazin-4-ium-1-yl)-8-propan-2-yl-[1]benzothiepino[2,3-b]pyridine.
Chemical Property Profile of C21H25N3S.C4H4O4.1/2H2O
Property Insights of C21H25N3S.C4H4O4.1/2H2O
The XLogP value of 1.3751 suggests moderate lipophilicity, balancing water solubility and membrane permeability for C21H25N3S.C4H4O4.1/2H2O. The TPSA of 98.0 Ų falls within the moderate polarity range, balancing permeability and solubility for C21H25N3S.C4H4O4.1/2H2O. Following Lipinski's Rule of Five, C21H25N3S.C4H4O4.1/2H2O has 2 hydrogen bond donor(s) and 6 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 C21H25N3S.C4H4O4.1/2H2O?
The CAS number of C21H25N3S.C4H4O4.1/2H2O is 51724-16-4.
What is the molecular formula of C21H25N3S.C4H4O4.1/2H2O?
The molecular formula of C21H25N3S.C4H4O4.1/2H2O is C25H29N3O4S.
What is the molecular weight of C21H25N3S.C4H4O4.1/2H2O?
The molecular weight of C21H25N3S.C4H4O4.1/2H2O is 467.19 g/mol.
Where can I buy C21H25N3S.C4H4O4.1/2H2O?
You can request a quote for C21H25N3S.C4H4O4.1/2H2O directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C21H25N3S.C4H4O4.1/2H2O?
Yes, KEHONG BIO provides custom synthesis services for C21H25N3S.C4H4O4.1/2H2O and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.