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

C26H29N5O3S — CID 58152186

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

[3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate (PubChem CID 58152186) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is [3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-ethylpyrazol-3-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] N-[(2-ethylpyrazol-3-yl)methyl]carbamate
• PubChem CID: 58152186
• Molecular Formula: C26H29N5O3S
• Molecular Weight: 491.62 g/mol
• Exact Mass: 491.20
• IUPAC Name: [3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate
• SMILES: CCn1nccc1CNC(=O)OC1CCc2c(sc(CC(=O)CC(C)c3ccccn3)c2C#N)C1
• InChI: InChI=1S/C26H29N5O3S/c1-3-31-18(9-11-30-31)16-29-26(33)34-20-7-8-21-22(15-27)24(35-25(21)14-20)13-19(32)12-17(2)23-6-4-5-10-28-23/h4-6,9-11,17,20H,3,7-8,12-14,16H2,1-2H3,(H,29,33)
• InChIKey: PEEDQHWBEAKXCH-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 109.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.62
LogP ≤ 5	4.32
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] N-[(2-ethylpyrazol-3-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] N-[(2-ethylpyrazol-3-yl)methyl]carbamate (CID 58152186) is [3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-ethylpyrazol-3-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] N-[(2-ethylpyrazol-3-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] N-[(2-ethylpyrazol-3-yl)methyl]carbamate is CCn1nccc1CNC(=O)OC1CCc2c(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] N-[(2-ethylpyrazol-3-yl)methyl]carbamate?

The InChIKey is PEEDQHWBEAKXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-3-31-18(9-11-30-31)16-29-26(33)34-20-7-8-21-22(15-27)24(35-25(21)14-20)13-19(32)12-17(2)23-6-4-5-10-28-23/h4-6,9-11,17,20H,3,7-8,12-14,16H2,1-2H3,(H,29,33).

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

[3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate has a molecular weight of 491.62 g/mol, XLogP of 4.32, 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] N-[(2-ethylpyrazol-3-yl)methyl]carbamate is sourced from PubChem (CID 58152186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).