[2-oxo-2-(4-phenylphenyl)ethyl] 5-methylthiophene-2-carboxylate

C20H16O3S — CID 2356090

IUPAC[2-oxo-2-(4-phenylphenyl)ethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)s1
InChIInChI=1S/C20H16O3S/c1-14-7-12-19(24-14)20(22)23-13-18(21)17-10-8-16(9-11-17)15-5-3-2-4-6-15/h2-12H,13H2,1H3
InChIKeyBGFNKCPLAJUNCU-UHFFFAOYSA-N
MW336.41 g/mol
LogP4.76
Rot. Bonds5

About [2-oxo-2-(4-phenylphenyl)ethyl] 5-methylthiophene-2-carboxylate

[2-oxo-2-(4-phenylphenyl)ethyl] 5-methylthiophene-2-carboxylate (PubChem CID 2356090) has the molecular formula C20H16O3S and a molecular weight of 336.41 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylphenyl)ethyl] 5-methylthiophene-2-carboxylate
PubChem CID2356090
Molecular FormulaC20H16O3S
Molecular Weight336.41 g/mol
Exact Mass336.08
IUPAC Name[2-oxo-2-(4-phenylphenyl)ethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)s1
InChIInChI=1S/C20H16O3S/c1-14-7-12-19(24-14)20(22)23-13-18(21)17-10-8-16(9-11-17)15-5-3-2-4-6-15/h2-12H,13H2,1H3
InChIKeyBGFNKCPLAJUNCU-UHFFFAOYSA-N
XLogP4.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 5-methylthiophene-2-carboxylate (CID 2356090) is [2-oxo-2-(4-phenylphenyl)ethyl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylphenyl)ethyl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)s1.
What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] 5-methylthiophene-2-carboxylate?
The InChIKey is BGFNKCPLAJUNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O3S/c1-14-7-12-19(24-14)20(22)23-13-18(21)17-10-8-16(9-11-17)15-5-3-2-4-6-15/h2-12H,13H2,1H3.
What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] 5-methylthiophene-2-carboxylate?
[2-oxo-2-(4-phenylphenyl)ethyl] 5-methylthiophene-2-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 4.76, 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] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 2356090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).