5-[(4-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

C31H28N2O4S — CID 20854140

About 5-[(4-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-[(4-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 20854140) has the molecular formula C31H28N2O4S and a molecular weight of 524.64 g/mol. Its IUPAC name is 5-[(4-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 20854140
• Molecular Formula: C31H28N2O4S
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.18
• IUPAC Name: 5-[(4-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: CCOc1ccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCc4ccc(OC)cc4)cc32)cc1
• InChI: InChI=1S/C31H28N2O4S/c1-3-37-25-15-10-22(11-16-25)20-33-27-18-23(30(34)32-19-21-8-13-24(36-2)14-9-21)12-17-29(27)38-28-7-5-4-6-26(28)31(33)35/h4-18H,3,19-20H2,1-2H3,(H,32,34)
• InChIKey: UKWQZDLBFQIUQL-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[(4-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 20854140) is 5-[(4-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

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

The canonical SMILES for 5-[(4-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCOc1ccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCc4ccc(OC)cc4)cc32)cc1.

What is the InChIKey of 5-[(4-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is UKWQZDLBFQIUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O4S/c1-3-37-25-15-10-22(11-16-25)20-33-27-18-23(30(34)32-19-21-8-13-24(36-2)14-9-21)12-17-29(27)38-28-7-5-4-6-26(28)31(33)35/h4-18H,3,19-20H2,1-2H3,(H,32,34).

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

5-[(4-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 524.64 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 20854140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).