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

C25H26N4O4S — CID 58152184

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

[3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate (PubChem CID 58152184) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate
• PubChem CID: 58152184
• Molecular Formula: C25H26N4O4S
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.17
• IUPAC Name: [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate
• SMILES: Cc1nocc1CNC(=O)OC1CCc2c(sc(CC(=O)CC(C)c3cccnc3)c2C#N)C1
• InChI: InChI=1S/C25H26N4O4S/c1-15(17-4-3-7-27-12-17)8-19(30)9-23-22(11-26)21-6-5-20(10-24(21)34-23)33-25(31)28-13-18-14-32-29-16(18)2/h3-4,7,12,14-15,20H,5-6,8-10,13H2,1-2H3,(H,28,31)
• InChIKey: JCVFCZNUVBLDQB-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 118.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	4.40
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-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate?

The IUPAC name of [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate (CID 58152184) is [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate.

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

The canonical SMILES for [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate is Cc1nocc1CNC(=O)OC1CCc2c(sc(CC(=O)CC(C)c3cccnc3)c2C#N)C1.

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

The InChIKey is JCVFCZNUVBLDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-15(17-4-3-7-27-12-17)8-19(30)9-23-22(11-26)21-6-5-20(10-24(21)34-23)33-25(31)28-13-18-14-32-29-16(18)2/h3-4,7,12,14-15,20H,5-6,8-10,13H2,1-2H3,(H,28,31).

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

[3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate has a molecular weight of 478.57 g/mol, XLogP of 4.40, 8 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-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate is sourced from PubChem (CID 58152184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).