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

C27H31N5O3S — CID 58152215

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

[3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate (PubChem CID 58152215) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 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-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate
• PubChem CID: 58152215
• Molecular Formula: C27H31N5O3S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.21
• IUPAC Name: [3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate
• SMILES: Cc1nn(C)cc1CNC(=O)OCC1CCc2c(sc(CC(=O)CC(C)c3ccccn3)c2C#N)C1
• InChI: InChI=1S/C27H31N5O3S/c1-17(24-6-4-5-9-29-24)10-21(33)12-26-23(13-28)22-8-7-19(11-25(22)36-26)16-35-27(34)30-14-20-15-32(3)31-18(20)2/h4-6,9,15,17,19H,7-8,10-12,14,16H2,1-3H3,(H,30,34)
• InChIKey: SZPDTDPQJQESJA-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 109.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate?

The IUPAC name of [3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate (CID 58152215) is [3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate.

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-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate?

The canonical SMILES for [3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate is Cc1nn(C)cc1CNC(=O)OCC1CCc2c(sc(CC(=O)CC(C)c3ccccn3)c2C#N)C1.

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-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate?

The InChIKey is SZPDTDPQJQESJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-17(24-6-4-5-9-29-24)10-21(33)12-26-23(13-28)22-8-7-19(11-25(22)36-26)16-35-27(34)30-14-20-15-32(3)31-18(20)2/h4-6,9,15,17,19H,7-8,10-12,14,16H2,1-3H3,(H,30,34).

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-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate?

[3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate has a molecular weight of 505.64 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate is sourced from PubChem (CID 58152215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).