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

C28H30N2O4S — CID 58152409

About [3-cyano-2-(2-oxo-4-phenylpentyl)-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-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(5-methyl-1,2-oxazol-3-yl)propanoate (PubChem CID 58152409) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is [3-cyano-2-(2-oxo-4-phenylpentyl)-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-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(5-methyl-1,2-oxazol-3-yl)propanoate
• PubChem CID: 58152409
• Molecular Formula: C28H30N2O4S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.19
• IUPAC Name: [3-cyano-2-(2-oxo-4-phenylpentyl)-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)c4ccccc4)c3C#N)C2)no1
• InChI: InChI=1S/C28H30N2O4S/c1-18(21-6-4-3-5-7-21)12-23(31)15-27-25(16-29)24-10-8-20(14-26(24)35-27)17-33-28(32)11-9-22-13-19(2)34-30-22/h3-7,13,18,20H,8-12,14-15,17H2,1-2H3
• InChIKey: PTHCOQOKTZPSFC-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 93.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-(2-oxo-4-phenylpentyl)-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-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(5-methyl-1,2-oxazol-3-yl)propanoate (CID 58152409) is [3-cyano-2-(2-oxo-4-phenylpentyl)-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-phenylpentyl)-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-phenylpentyl)-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)c4ccccc4)c3C#N)C2)no1.

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

The InChIKey is PTHCOQOKTZPSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-18(21-6-4-3-5-7-21)12-23(31)15-27-25(16-29)24-10-8-20(14-26(24)35-27)17-33-28(32)11-9-22-13-19(2)34-30-22/h3-7,13,18,20H,8-12,14-15,17H2,1-2H3.

What are the key properties of [3-cyano-2-(2-oxo-4-phenylpentyl)-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-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(5-methyl-1,2-oxazol-3-yl)propanoate has a molecular weight of 490.63 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(5-methyl-1,2-oxazol-3-yl)propanoate is sourced from PubChem (CID 58152409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).