[2-oxo-2-(4-phenylphenyl)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C24H22O3S — CID 7042560

About [2-oxo-2-(4-phenylphenyl)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-oxo-2-(4-phenylphenyl)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7042560) has the molecular formula C24H22O3S and a molecular weight of 390.50 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-(4-phenylphenyl)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• PubChem CID: 7042560
• Molecular Formula: C24H22O3S
• Molecular Weight: 390.50 g/mol
• Exact Mass: 390.13
• IUPAC Name: [2-oxo-2-(4-phenylphenyl)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• SMILES: C[C@H]1CCc2sc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)cc2C1
• InChI: InChI=1S/C24H22O3S/c1-16-7-12-22-20(13-16)14-23(28-22)24(26)27-15-21(25)19-10-8-18(9-11-19)17-5-3-2-4-6-17/h2-6,8-11,14,16H,7,12-13,15H2,1H3/t16-/m0/s1
• InChIKey: XAHREZLAEWWTFA-INIZCTEOSA-N
• XLogP: 5.58
• TPSA: 43.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.50
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7042560) is [2-oxo-2-(4-phenylphenyl)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [2-oxo-2-(4-phenylphenyl)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is C[C@H]1CCc2sc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)cc2C1.

What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The InChIKey is XAHREZLAEWWTFA-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22O3S/c1-16-7-12-22-20(13-16)14-23(28-22)24(26)27-15-21(25)19-10-8-18(9-11-19)17-5-3-2-4-6-17/h2-6,8-11,14,16H,7,12-13,15H2,1H3/t16-/m0/s1.

What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

[2-oxo-2-(4-phenylphenyl)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 390.50 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(4-phenylphenyl)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7042560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).