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

C24H27N3O3S — CID 58152185

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

[3-cyano-2-(2-oxo-4-pyridin-3-ylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate (PubChem CID 58152185) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 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 pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-cyano-2-(2-oxo-4-pyridin-3-ylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate
• PubChem CID: 58152185
• Molecular Formula: C24H27N3O3S
• Molecular Weight: 437.57 g/mol
• Exact Mass: 437.18
• IUPAC Name: [3-cyano-2-(2-oxo-4-pyridin-3-ylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate
• SMILES: N#Cc1c(CC(=O)CCc2cccnc2)sc2c1CCC(COC(=O)N1CCCC1)C2
• InChI: InChI=1S/C24H27N3O3S/c25-14-21-20-8-6-18(16-30-24(29)27-10-1-2-11-27)12-22(20)31-23(21)13-19(28)7-5-17-4-3-9-26-15-17/h3-4,9,15,18H,1-2,5-8,10-13,16H2
• InChIKey: KUEUMFDIIWLIOG-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 83.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.57
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 pyrrolidine-1-carboxylate?

The IUPAC name of [3-cyano-2-(2-oxo-4-pyridin-3-ylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate (CID 58152185) is [3-cyano-2-(2-oxo-4-pyridin-3-ylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate.

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 pyrrolidine-1-carboxylate?

The canonical SMILES for [3-cyano-2-(2-oxo-4-pyridin-3-ylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate is N#Cc1c(CC(=O)CCc2cccnc2)sc2c1CCC(COC(=O)N1CCCC1)C2.

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

The InChIKey is KUEUMFDIIWLIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c25-14-21-20-8-6-18(16-30-24(29)27-10-1-2-11-27)12-22(20)31-23(21)13-19(28)7-5-17-4-3-9-26-15-17/h3-4,9,15,18H,1-2,5-8,10-13,16H2.

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 pyrrolidine-1-carboxylate?

[3-cyano-2-(2-oxo-4-pyridin-3-ylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate has a molecular weight of 437.57 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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 pyrrolidine-1-carboxylate is sourced from PubChem (CID 58152185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).