[2-oxo-2-(4-phenylphenyl)ethyl] thiophene-2-carboxylate

C19H14O3S — CID 802042

IUPAC[2-oxo-2-(4-phenylphenyl)ethyl] thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cccs1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H14O3S/c20-17(13-22-19(21)18-7-4-12-23-18)16-10-8-15(9-11-16)14-5-2-1-3-6-14/h1-12H,13H2
InChIKeyYIJHIAPPRTZSBT-UHFFFAOYSA-N
MW322.39 g/mol
LogP4.45
Rot. Bonds5

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

[2-oxo-2-(4-phenylphenyl)ethyl] thiophene-2-carboxylate (PubChem CID 802042) has the molecular formula C19H14O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylphenyl)ethyl] thiophene-2-carboxylate
PubChem CID802042
Molecular FormulaC19H14O3S
Molecular Weight322.39 g/mol
Exact Mass322.07
IUPAC Name[2-oxo-2-(4-phenylphenyl)ethyl] thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cccs1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H14O3S/c20-17(13-22-19(21)18-7-4-12-23-18)16-10-8-15(9-11-16)14-5-2-1-3-6-14/h1-12H,13H2
InChIKeyYIJHIAPPRTZSBT-UHFFFAOYSA-N
XLogP4.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 54.45
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] thiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] thiophene-2-carboxylate (CID 802042) is [2-oxo-2-(4-phenylphenyl)ethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylphenyl)ethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] thiophene-2-carboxylate is O=C(COC(=O)c1cccs1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] thiophene-2-carboxylate?
The InChIKey is YIJHIAPPRTZSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O3S/c20-17(13-22-19(21)18-7-4-12-23-18)16-10-8-15(9-11-16)14-5-2-1-3-6-14/h1-12H,13H2.
What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] thiophene-2-carboxylate?
[2-oxo-2-(4-phenylphenyl)ethyl] thiophene-2-carboxylate has a molecular weight of 322.39 g/mol, XLogP of 4.45, 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] thiophene-2-carboxylate is sourced from PubChem (CID 802042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).