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

C25H26N4O4S — CID 58152405

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

[3-cyano-2-(2-oxo-4-pyridin-3-ylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate (PubChem CID 58152405) 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-ylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-(2-oxo-4-pyridin-3-ylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate
• PubChem CID: 58152405
• Molecular Formula: C25H26N4O4S
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.17
• IUPAC Name: [3-cyano-2-(2-oxo-4-pyridin-3-ylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate
• SMILES: Cc1cc(CNC(=O)OCC2CCc3c(sc(CC(=O)CCc4cccnc4)c3C#N)C2)no1
• InChI: InChI=1S/C25H26N4O4S/c1-16-9-19(29-33-16)14-28-25(31)32-15-18-5-7-21-22(12-26)24(34-23(21)10-18)11-20(30)6-4-17-3-2-8-27-13-17/h2-3,8-9,13,18H,4-7,10-11,14-15H2,1H3,(H,28,31)
• InChIKey: GCXAXQYEONPSQW-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 118.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	4.09
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-ylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate?

The IUPAC name of [3-cyano-2-(2-oxo-4-pyridin-3-ylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate (CID 58152405) is [3-cyano-2-(2-oxo-4-pyridin-3-ylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate.

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

The canonical SMILES for [3-cyano-2-(2-oxo-4-pyridin-3-ylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate is Cc1cc(CNC(=O)OCC2CCc3c(sc(CC(=O)CCc4cccnc4)c3C#N)C2)no1.

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

The InChIKey is GCXAXQYEONPSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-16-9-19(29-33-16)14-28-25(31)32-15-18-5-7-21-22(12-26)24(34-23(21)10-18)11-20(30)6-4-17-3-2-8-27-13-17/h2-3,8-9,13,18H,4-7,10-11,14-15H2,1H3,(H,28,31).

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

[3-cyano-2-(2-oxo-4-pyridin-3-ylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate has a molecular weight of 478.57 g/mol, XLogP of 4.09, 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-ylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate is sourced from PubChem (CID 58152405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).