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

C29H33N3O3S — CID 58152234

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

[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)butanoate (PubChem CID 58152234) has the molecular formula C29H33N3O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)butanoate.

Molecular Properties

• Compound Name: [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)butanoate
• PubChem CID: 58152234
• Molecular Formula: C29H33N3O3S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.22
• IUPAC Name: [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)butanoate
• SMILES: CC(CC(=O)Cc1sc2c(c1C#N)CCC(COC(=O)CC(C)c1ccnn1C)C2)c1ccccc1
• InChI: InChI=1S/C29H33N3O3S/c1-19(22-7-5-4-6-8-22)13-23(33)16-28-25(17-30)24-10-9-21(15-27(24)36-28)18-35-29(34)14-20(2)26-11-12-31-32(26)3/h4-8,11-12,19-21H,9-10,13-16,18H2,1-3H3
• InChIKey: ABCGCWJKXYAGFV-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 84.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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]methyl 3-(2-methylpyrazol-3-yl)butanoate?

The IUPAC name of [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)butanoate (CID 58152234) is [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)butanoate.

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

The canonical SMILES for [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)butanoate is CC(CC(=O)Cc1sc2c(c1C#N)CCC(COC(=O)CC(C)c1ccnn1C)C2)c1ccccc1.

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

The InChIKey is ABCGCWJKXYAGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3S/c1-19(22-7-5-4-6-8-22)13-23(33)16-28-25(17-30)24-10-9-21(15-27(24)36-28)18-35-29(34)14-20(2)26-11-12-31-32(26)3/h4-8,11-12,19-21H,9-10,13-16,18H2,1-3H3.

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

[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)butanoate has a molecular weight of 503.67 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 7 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]methyl 3-(2-methylpyrazol-3-yl)butanoate is sourced from PubChem (CID 58152234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).