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

C31H27ClN2O4S — CID 3403841

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

5-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 3403841) has the molecular formula C31H27ClN2O4S and a molecular weight of 559.09 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 3403841
• Molecular Formula: C31H27ClN2O4S
• Molecular Weight: 559.09 g/mol
• Exact Mass: 558.14
• IUPAC Name: 5-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: COc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2)C(=O)c2ccccc2S3)cc1OC
• InChI: InChI=1S/C31H27ClN2O4S/c1-37-26-13-9-20(17-27(26)38-2)15-16-33-30(35)22-10-14-29-25(18-22)34(19-21-7-11-23(32)12-8-21)31(36)24-5-3-4-6-28(24)39-29/h3-14,17-18H,15-16,19H2,1-2H3,(H,33,35)
• InChIKey: IDJTUTAQRXFNTC-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.09
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 3403841) is 5-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

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

The canonical SMILES for 5-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is COc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2)C(=O)c2ccccc2S3)cc1OC.

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

The InChIKey is IDJTUTAQRXFNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN2O4S/c1-37-26-13-9-20(17-27(26)38-2)15-16-33-30(35)22-10-14-29-25(18-22)34(19-21-7-11-23(32)12-8-21)31(36)24-5-3-4-6-28(24)39-29/h3-14,17-18H,15-16,19H2,1-2H3,(H,33,35).

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

5-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 559.09 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 3403841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).