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

C27H29N3O4S — CID 58152310

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

[3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(5-methyl-1,2-oxazol-3-yl)propanoate (PubChem CID 58152310) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 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 3-(5-methyl-1,2-oxazol-3-yl)propanoate.

Molecular Properties

• Compound Name: [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(5-methyl-1,2-oxazol-3-yl)propanoate
• PubChem CID: 58152310
• Molecular Formula: C27H29N3O4S
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.19
• IUPAC Name: [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(5-methyl-1,2-oxazol-3-yl)propanoate
• SMILES: Cc1cc(CCC(=O)OCC2CCc3c(sc(CC(=O)CC(C)c4cccnc4)c3C#N)C2)no1
• InChI: InChI=1S/C27H29N3O4S/c1-17(20-4-3-9-29-15-20)10-22(31)13-26-24(14-28)23-7-5-19(12-25(23)35-26)16-33-27(32)8-6-21-11-18(2)34-30-21/h3-4,9,11,15,17,19H,5-8,10,12-13,16H2,1-2H3
• InChIKey: ZGISFTNKKIOIKO-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 106.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
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 3-(5-methyl-1,2-oxazol-3-yl)propanoate?

The IUPAC name of [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(5-methyl-1,2-oxazol-3-yl)propanoate (CID 58152310) is [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(5-methyl-1,2-oxazol-3-yl)propanoate.

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 3-(5-methyl-1,2-oxazol-3-yl)propanoate?

The canonical SMILES for [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(5-methyl-1,2-oxazol-3-yl)propanoate is Cc1cc(CCC(=O)OCC2CCc3c(sc(CC(=O)CC(C)c4cccnc4)c3C#N)C2)no1.

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

The InChIKey is ZGISFTNKKIOIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-17(20-4-3-9-29-15-20)10-22(31)13-26-24(14-28)23-7-5-19(12-25(23)35-26)16-33-27(32)8-6-21-11-18(2)34-30-21/h3-4,9,11,15,17,19H,5-8,10,12-13,16H2,1-2H3.

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 3-(5-methyl-1,2-oxazol-3-yl)propanoate?

[3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(5-methyl-1,2-oxazol-3-yl)propanoate has a molecular weight of 491.61 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 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 3-(5-methyl-1,2-oxazol-3-yl)propanoate is sourced from PubChem (CID 58152310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).