2-(4-chlorophenyl)-4-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid

C23H15ClN2O3S — CID 58191357

IUPAC2-(4-chlorophenyl)-4-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid
SMILESO=C(Cc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1ncc(-c2ccccc2)cn1
InChIInChI=1S/C23H15ClN2O3S/c24-18-8-6-15(7-9-18)21-20(23(28)29)16(13-30-21)10-19(27)22-25-11-17(12-26-22)14-4-2-1-3-5-14/h1-9,11-13H,10H2,(H,28,29)
InChIKeyQIIHEPJEMBPDBB-UHFFFAOYSA-N
MW434.90 g/mol
LogP5.65
Rot. Bonds6

About 2-(4-chlorophenyl)-4-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid

2-(4-chlorophenyl)-4-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid (PubChem CID 58191357) has the molecular formula C23H15ClN2O3S and a molecular weight of 434.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid
PubChem CID58191357
Molecular FormulaC23H15ClN2O3S
Molecular Weight434.90 g/mol
Exact Mass434.05
IUPAC Name2-(4-chlorophenyl)-4-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid
SMILESO=C(Cc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1ncc(-c2ccccc2)cn1
InChIInChI=1S/C23H15ClN2O3S/c24-18-8-6-15(7-9-18)21-20(23(28)29)16(13-30-21)10-19(27)22-25-11-17(12-26-22)14-4-2-1-3-5-14/h1-9,11-13H,10H2,(H,28,29)
InChIKeyQIIHEPJEMBPDBB-UHFFFAOYSA-N
XLogP5.65
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.90
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-4-[2-(5-methylpyrimidin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
CID 58191196
2-(4-chlorophenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
CID 58191684
2-(4-chlorophenyl)-4-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid
CID 58191601
4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid
CID 58295460
4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-(4-cyclohexyl-2-oxobutyl)thiophene-3-carboxylic acid
CID 158968480
4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid
CID 58191702
4-(4-chlorophenyl)-2-(2-imidazo[1,2-a]pyridin-2-yl-2-oxoethyl)thiophene-3-carboxylic acid
CID 58295346
2-(5-phenylpyrimidin-2-yl)acetic acid
CID 83917086
2-(4-chlorophenyl)-4-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 58191544
2-(1-carbamoylnaphthalen-2-yl)-4-(4-chlorophenyl)thiophene-3-carboxylic acid
CID 175133223
2-benzamido-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(2,6-dimethoxypyridine-3-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(6-methylpyridazin-3-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(5-methylpyrimidin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid
CID 158108621
2-(4-chlorophenyl)-4-[(4-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 67052256

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-4-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid (CID 58191357) is 2-(4-chlorophenyl)-4-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-4-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid is O=C(Cc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1ncc(-c2ccccc2)cn1.
What is the InChIKey of 2-(4-chlorophenyl)-4-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid?
The InChIKey is QIIHEPJEMBPDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O3S/c24-18-8-6-15(7-9-18)21-20(23(28)29)16(13-30-21)10-19(27)22-25-11-17(12-26-22)14-4-2-1-3-5-14/h1-9,11-13H,10H2,(H,28,29).
What are the key properties of 2-(4-chlorophenyl)-4-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid?
2-(4-chlorophenyl)-4-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid has a molecular weight of 434.90 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 58191357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).