[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrrol-2-yl)methyl]carbamate

C27H29N3O3S — CID 58152169

About [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrrol-2-yl)methyl]carbamate

[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrrol-2-yl)methyl]carbamate (PubChem CID 58152169) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrrol-2-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrrol-2-yl)methyl]carbamate
• PubChem CID: 58152169
• Molecular Formula: C27H29N3O3S
• Molecular Weight: 475.61 g/mol
• Exact Mass: 475.19
• IUPAC Name: [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrrol-2-yl)methyl]carbamate
• SMILES: CC(CC(=O)Cc1sc2c(c1C#N)CCC(OC(=O)NCc1cccn1C)C2)c1ccccc1
• InChI: InChI=1S/C27H29N3O3S/c1-18(19-7-4-3-5-8-19)13-21(31)14-25-24(16-28)23-11-10-22(15-26(23)34-25)33-27(32)29-17-20-9-6-12-30(20)2/h3-9,12,18,22H,10-11,13-15,17H2,1-2H3,(H,29,32)
• InChIKey: GETVYEFZTLXFQP-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 84.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.61
LogP ≤ 5	5.05
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-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrrol-2-yl)methyl]carbamate?

The IUPAC name of [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrrol-2-yl)methyl]carbamate (CID 58152169) is [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrrol-2-yl)methyl]carbamate.

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

The canonical SMILES for [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrrol-2-yl)methyl]carbamate is CC(CC(=O)Cc1sc2c(c1C#N)CCC(OC(=O)NCc1cccn1C)C2)c1ccccc1.

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

The InChIKey is GETVYEFZTLXFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-18(19-7-4-3-5-8-19)13-21(31)14-25-24(16-28)23-11-10-22(15-26(23)34-25)33-27(32)29-17-20-9-6-12-30(20)2/h3-9,12,18,22H,10-11,13-15,17H2,1-2H3,(H,29,32).

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

[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrrol-2-yl)methyl]carbamate has a molecular weight of 475.61 g/mol, XLogP of 5.05, 8 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-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrrol-2-yl)methyl]carbamate is sourced from PubChem (CID 58152169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).