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

C30H32N2O3S — CID 58152182

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

[3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-phenylbutanoate (PubChem CID 58152182) has the molecular formula C30H32N2O3S and a molecular weight of 500.66 g/mol. Its IUPAC name is [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-phenylbutanoate.

Molecular Properties

• Compound Name: [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-phenylbutanoate
• PubChem CID: 58152182
• Molecular Formula: C30H32N2O3S
• Molecular Weight: 500.66 g/mol
• Exact Mass: 500.21
• IUPAC Name: [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-phenylbutanoate
• SMILES: CC(CC(=O)Cc1sc2c(c1C#N)CCC(COC(=O)CC(C)c1ccccc1)C2)c1cccnc1
• InChI: InChI=1S/C30H32N2O3S/c1-20(24-9-6-12-32-18-24)13-25(33)16-29-27(17-31)26-11-10-22(15-28(26)36-29)19-35-30(34)14-21(2)23-7-4-3-5-8-23/h3-9,12,18,20-22H,10-11,13-16,19H2,1-2H3
• InChIKey: ZJNNHLCPZAKONF-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 80.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.66
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-phenylbutanoate (CID 58152182) is [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-phenylbutanoate.

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

The canonical SMILES for [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-phenylbutanoate is CC(CC(=O)Cc1sc2c(c1C#N)CCC(COC(=O)CC(C)c1ccccc1)C2)c1cccnc1.

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

The InChIKey is ZJNNHLCPZAKONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3S/c1-20(24-9-6-12-32-18-24)13-25(33)16-29-27(17-31)26-11-10-22(15-28(26)36-29)19-35-30(34)14-21(2)23-7-4-3-5-8-23/h3-9,12,18,20-22H,10-11,13-16,19H2,1-2H3.

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

[3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-phenylbutanoate has a molecular weight of 500.66 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-phenylbutanoate is sourced from PubChem (CID 58152182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).