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

C29H29N3O3S — CID 92749129

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

(5S)-N-benzyl-4-[(2-ethoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 92749129) has the molecular formula C29H29N3O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is (5S)-N-benzyl-4-[(2-ethoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

• Compound Name: (5S)-N-benzyl-4-[(2-ethoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
• PubChem CID: 92749129
• Molecular Formula: C29H29N3O3S
• Molecular Weight: 499.64 g/mol
• Exact Mass: 499.19
• IUPAC Name: (5S)-N-benzyl-4-[(2-ethoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
• SMILES: CCOc1ccccc1CN1C(=O)CSc2c(c3ccccc3n2C)[C@H]1C(=O)NCc1ccccc1
• InChI: InChI=1S/C29H29N3O3S/c1-3-35-24-16-10-7-13-21(24)18-32-25(33)19-36-29-26(22-14-8-9-15-23(22)31(29)2)27(32)28(34)30-17-20-11-5-4-6-12-20/h4-16,27H,3,17-19H2,1-2H3,(H,30,34)/t27-/m0/s1
• InChIKey: NLCMKXWJNCXOIT-MHZLTWQESA-N
• XLogP: 5.07
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.64
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (5S)-N-benzyl-4-[(2-ethoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 92749129) is (5S)-N-benzyl-4-[(2-ethoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

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

The canonical SMILES for (5S)-N-benzyl-4-[(2-ethoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is CCOc1ccccc1CN1C(=O)CSc2c(c3ccccc3n2C)[C@H]1C(=O)NCc1ccccc1.

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

The InChIKey is NLCMKXWJNCXOIT-MHZLTWQESA-N. The full InChI is InChI=1S/C29H29N3O3S/c1-3-35-24-16-10-7-13-21(24)18-32-25(33)19-36-29-26(22-14-8-9-15-23(22)31(29)2)27(32)28(34)30-17-20-11-5-4-6-12-20/h4-16,27H,3,17-19H2,1-2H3,(H,30,34)/t27-/m0/s1.

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

(5S)-N-benzyl-4-[(2-ethoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 499.64 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-benzyl-4-[(2-ethoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 92749129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).