5-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

C31H26ClFN2O4S — CID 5185155

About 5-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 5185155) has the molecular formula C31H26ClFN2O4S and a molecular weight of 577.08 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 5185155
• Molecular Formula: C31H26ClFN2O4S
• Molecular Weight: 577.08 g/mol
• Exact Mass: 576.13
• IUPAC Name: 5-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: COc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2Cl)C(=O)c2ccccc2S3)cc1OC
• InChI: InChI=1S/C31H26ClFN2O4S/c1-38-26-11-7-19(15-27(26)39-2)13-14-34-30(36)20-9-12-29-25(16-20)35(18-21-8-10-22(33)17-24(21)32)31(37)23-5-3-4-6-28(23)40-29/h3-12,15-17H,13-14,18H2,1-2H3,(H,34,36)
• InChIKey: WFLDYALXJGGZSC-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.08
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of 5-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 5185155) is 5-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for 5-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for 5-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is COc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2Cl)C(=O)c2ccccc2S3)cc1OC.

What is the InChIKey of 5-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is WFLDYALXJGGZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClFN2O4S/c1-38-26-11-7-19(15-27(26)39-2)13-14-34-30(36)20-9-12-29-25(16-20)35(18-21-8-10-22(33)17-24(21)32)31(37)23-5-3-4-6-28(23)40-29/h3-12,15-17H,13-14,18H2,1-2H3,(H,34,36).

What are the key properties of 5-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?

5-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 577.08 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 5185155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).