[3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-benzylcarbamate

C28H29N3O3S — CID 58152270

About [3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-benzylcarbamate

[3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-benzylcarbamate (PubChem CID 58152270) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is [3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-benzylcarbamate.

Molecular Properties

• Compound Name: [3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-benzylcarbamate
• PubChem CID: 58152270
• Molecular Formula: C28H29N3O3S
• Molecular Weight: 487.63 g/mol
• Exact Mass: 487.19
• IUPAC Name: [3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-benzylcarbamate
• SMILES: CC(CC(=O)Cc1sc2c(c1C#N)CCC(COC(=O)NCc1ccccc1)C2)c1ccccn1
• InChI: InChI=1S/C28H29N3O3S/c1-19(25-9-5-6-12-30-25)13-22(32)15-27-24(16-29)23-11-10-21(14-26(23)35-27)18-34-28(33)31-17-20-7-3-2-4-8-20/h2-9,12,19,21H,10-11,13-15,17-18H2,1H3,(H,31,33)
• InChIKey: AAPRKLNJANRECP-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 92.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.63
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-benzylcarbamate?

The IUPAC name of [3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-benzylcarbamate (CID 58152270) is [3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-benzylcarbamate.

What is the SMILES notation for [3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-benzylcarbamate?

The canonical SMILES for [3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-benzylcarbamate is CC(CC(=O)Cc1sc2c(c1C#N)CCC(COC(=O)NCc1ccccc1)C2)c1ccccn1.

What is the InChIKey of [3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-benzylcarbamate?

The InChIKey is AAPRKLNJANRECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-19(25-9-5-6-12-30-25)13-22(32)15-27-24(16-29)23-11-10-21(14-26(23)35-27)18-34-28(33)31-17-20-7-3-2-4-8-20/h2-9,12,19,21H,10-11,13-15,17-18H2,1H3,(H,31,33).

What are the key properties of [3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-benzylcarbamate?

[3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-benzylcarbamate has a molecular weight of 487.63 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-benzylcarbamate is sourced from PubChem (CID 58152270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).