(5S)-4-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

C28H27N3O4S — CID 92749169

About (5S)-4-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

(5S)-4-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 92749169) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is (5S)-4-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

• Compound Name: (5S)-4-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
• PubChem CID: 92749169
• Molecular Formula: C28H27N3O4S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.17
• IUPAC Name: (5S)-4-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
• SMILES: COc1ccccc1CNC(=O)[C@@H]1c2c(n(C)c3ccccc23)SCC(=O)N1c1ccccc1OC
• InChI: InChI=1S/C28H27N3O4S/c1-30-20-12-6-5-11-19(20)25-26(27(33)29-16-18-10-4-8-14-22(18)34-2)31(24(32)17-36-28(25)30)21-13-7-9-15-23(21)35-3/h4-15,26H,16-17H2,1-3H3,(H,29,33)/t26-/m0/s1
• InChIKey: KPWGUZMFMXUCIF-SANMLTNESA-N
• XLogP: 4.69
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S)-4-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?

The IUPAC name of (5S)-4-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 92749169) is (5S)-4-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

What is the SMILES notation for (5S)-4-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?

The canonical SMILES for (5S)-4-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is COc1ccccc1CNC(=O)[C@@H]1c2c(n(C)c3ccccc23)SCC(=O)N1c1ccccc1OC.

What is the InChIKey of (5S)-4-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?

The InChIKey is KPWGUZMFMXUCIF-SANMLTNESA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-30-20-12-6-5-11-19(20)25-26(27(33)29-16-18-10-4-8-14-22(18)34-2)31(24(32)17-36-28(25)30)21-13-7-9-15-23(21)35-3/h4-15,26H,16-17H2,1-3H3,(H,29,33)/t26-/m0/s1.

What are the key properties of (5S)-4-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?

(5S)-4-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 501.61 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-4-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 92749169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).