C21H21N3O3S
TL;DR: C21H21N3O3S (CAS 956746-60-4) is a chemical compound with molecular formula C21H21N3O3S and molecular weight 395.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S)-13-methoxy-2-methyl-4-(thiophen-2-ylmethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione
Also Known As: (12bS)-9-methoxy-12b-methyl-2-(thiophen-2-ylmethyl)-2,3,6,7,12,12b-hexahydropyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4-dione, (S)-9-methoxy-12b-methyl-2-(thiophen-2-ylmethyl)-2,3,6,7-tetrahydropyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4(12H,12bH)-dione
| Molecular Formula | C21H21N3O3S |
|---|---|
| Molecular Weight | 395.13 g/mol |
| LogP | 2.8803 |
| Topological Polar Surface Area | 65.64 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 395.13037 |
| Heavy Atoms | 28 |
| Complexity | 1087.9594 |
Chemical Identifiers
| CAS Number | 956746-60-4 |
|---|---|
| SMILES | C[C@@]12C3=C(CCN1C(=O)CN(C2=O)CC4=CC=CS4)C5=C(N3)C=CC(=C5)OC |
Product Overview
C21H21N3O3S (CAS 956746-60-4), with molecular formula C21H21N3O3S and molecular weight 395.13 g/mol. IUPAC: (2S)-13-methoxy-2-methyl-4-(thiophen-2-ylmethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione.
Chemical Property Profile of C21H21N3O3S
Property Insights of C21H21N3O3S
The XLogP value of 2.8803 suggests moderate lipophilicity, balancing water solubility and membrane permeability for C21H21N3O3S. The TPSA of 65.64 Ų falls within the moderate polarity range, balancing permeability and solubility for C21H21N3O3S. Following Lipinski's Rule of Five, C21H21N3O3S 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 C21H21N3O3S?
The CAS number of C21H21N3O3S is 956746-60-4.
What is the molecular formula of C21H21N3O3S?
The molecular formula of C21H21N3O3S is C21H21N3O3S.
What is the molecular weight of C21H21N3O3S?
The molecular weight of C21H21N3O3S is 395.13 g/mol.
Where can I buy C21H21N3O3S?
You can request a quote for C21H21N3O3S directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C21H21N3O3S?
Yes, KEHONG BIO provides custom synthesis services for C21H21N3O3S and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.