C21H18N4O2S
TL;DR: C21H18N4O2S (CAS 373613-96-8) is a chemical compound with molecular formula C21H18N4O2S and molecular weight 390.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(E)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
Also Known As: (E)-2-(((1-(4-nitrophenyl)-1H-pyrrol-2-yl)methylene)amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile, 2-({(E)-[1-(4-nitrophenyl)-1H-pyrrol-2-yl]methylidene}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
| Molecular Formula | C21H18N4O2S |
|---|---|
| Molecular Weight | 390.12 g/mol |
| LogP | 5.33818 |
| Topological Polar Surface Area | 84.22 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 390.11505 |
| Heavy Atoms | 28 |
| Complexity | 1086.8013 |
Chemical Identifiers
| CAS Number | 373613-96-8 |
|---|---|
| SMILES | C1CCC2=C(CC1)SC(=C2C#N)/N=C/C3=CC=CN3C4=CC=C(C=C4)[N+](=O)[O-] |
Product Overview
C21H18N4O2S (CAS 373613-96-8), with molecular formula C21H18N4O2S and molecular weight 390.12 g/mol. IUPAC: 2-[(E)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile.
Chemical Property Profile of C21H18N4O2S
Property Insights of C21H18N4O2S
The XLogP value of 5.33818 indicates that C21H18N4O2S is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 84.22 Ų falls within the moderate polarity range, balancing permeability and solubility for C21H18N4O2S. Following Lipinski's Rule of Five, C21H18N4O2S has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of C21H18N4O2S?
The CAS number of C21H18N4O2S is 373613-96-8.
What is the molecular formula of C21H18N4O2S?
The molecular formula of C21H18N4O2S is C21H18N4O2S.
What is the molecular weight of C21H18N4O2S?
The molecular weight of C21H18N4O2S is 390.12 g/mol.
Where can I buy C21H18N4O2S?
You can request a quote for C21H18N4O2S directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C21H18N4O2S?
Yes, KEHONG BIO provides custom synthesis services for C21H18N4O2S and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.