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

C26H28N4O4S — CID 58152400

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

[3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate (PubChem CID 58152400) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-5-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]methyl N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate
• PubChem CID: 58152400
• Molecular Formula: C26H28N4O4S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.18
• IUPAC Name: [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate
• SMILES: Cc1cc(CNC(=O)OCC2CCc3c(sc(CC(=O)CC(C)c4cccnc4)c3C#N)C2)on1
• InChI: InChI=1S/C26H28N4O4S/c1-16(19-4-3-7-28-13-19)8-20(31)11-25-23(12-27)22-6-5-18(10-24(22)35-25)15-33-26(32)29-14-21-9-17(2)30-34-21/h3-4,7,9,13,16,18H,5-6,8,10-11,14-15H2,1-2H3,(H,29,32)
• InChIKey: YYCBRIQBIAKTCU-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 118.11 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	492.60
LogP ≤ 5	4.65
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]methyl N-[(3-methyl-1,2-oxazol-5-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]methyl N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate (CID 58152400) is [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-5-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]methyl N-[(3-methyl-1,2-oxazol-5-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]methyl N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate is Cc1cc(CNC(=O)OCC2CCc3c(sc(CC(=O)CC(C)c4cccnc4)c3C#N)C2)on1.

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

The InChIKey is YYCBRIQBIAKTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-16(19-4-3-7-28-13-19)8-20(31)11-25-23(12-27)22-6-5-18(10-24(22)35-25)15-33-26(32)29-14-21-9-17(2)30-34-21/h3-4,7,9,13,16,18H,5-6,8,10-11,14-15H2,1-2H3,(H,29,32).

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

[3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate has a molecular weight of 492.60 g/mol, XLogP of 4.65, 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-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate is sourced from PubChem (CID 58152400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).