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

C25H27N5O3S — CID 58152264

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

[3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate (PubChem CID 58152264) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 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-[(5-methyl-1H-pyrazol-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] N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate
• PubChem CID: 58152264
• Molecular Formula: C25H27N5O3S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.18
• IUPAC Name: [3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate
• SMILES: Cc1[nH]ncc1CNC(=O)OC1CCc2c(sc(CC(=O)CC(C)c3ccccn3)c2C#N)C1
• InChI: InChI=1S/C25H27N5O3S/c1-15(22-5-3-4-8-27-22)9-18(31)10-23-21(12-26)20-7-6-19(11-24(20)34-23)33-25(32)28-13-17-14-29-30-16(17)2/h3-5,8,14-15,19H,6-7,9-11,13H2,1-2H3,(H,28,32)(H,29,30)
• InChIKey: RCWCCWCYMBCVDI-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 120.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(5-methyl-1H-pyrazol-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] N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate (CID 58152264) is [3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1H-pyrazol-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] N-[(5-methyl-1H-pyrazol-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] N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate is Cc1[nH]ncc1CNC(=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-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate?

The InChIKey is RCWCCWCYMBCVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-15(22-5-3-4-8-27-22)9-18(31)10-23-21(12-26)20-7-6-19(11-24(20)34-23)33-25(32)28-13-17-14-29-30-16(17)2/h3-5,8,14-15,19H,6-7,9-11,13H2,1-2H3,(H,28,32)(H,29,30).

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-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate?

[3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate has a molecular weight of 477.59 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate is sourced from PubChem (CID 58152264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).