4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid

C21H13ClN2O3S — CID 58295460

IUPAC4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid
SMILESO=C(Cc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cnc2ccccc2n1
InChIInChI=1S/C21H13ClN2O3S/c22-13-7-5-12(6-8-13)14-11-28-19(20(14)21(26)27)9-18(25)17-10-23-15-3-1-2-4-16(15)24-17/h1-8,10-11H,9H2,(H,26,27)
InChIKeyFJPPRJKOQDYGNV-UHFFFAOYSA-N
MW408.87 g/mol
LogP5.14
Rot. Bonds5

About 4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid

4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid (PubChem CID 58295460) has the molecular formula C21H13ClN2O3S and a molecular weight of 408.87 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid
PubChem CID58295460
Molecular FormulaC21H13ClN2O3S
Molecular Weight408.87 g/mol
Exact Mass408.03
IUPAC Name4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid
SMILESO=C(Cc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cnc2ccccc2n1
InChIInChI=1S/C21H13ClN2O3S/c22-13-7-5-12(6-8-13)14-11-28-19(20(14)21(26)27)9-18(25)17-10-23-15-3-1-2-4-16(15)24-17/h1-8,10-11H,9H2,(H,26,27)
InChIKeyFJPPRJKOQDYGNV-UHFFFAOYSA-N
XLogP5.14
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.87
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chlorophenyl)-2-(2-imidazo[1,2-a]pyridin-2-yl-2-oxoethyl)thiophene-3-carboxylic acid
CID 58295346
4-(4-chlorophenyl)-2-[2-(6-methylpyridazin-3-yl)-2-oxoethyl]thiophene-3-carboxylic acid
CID 58295624
2-(2,4-dichlorophenyl)-1-quinoxalin-2-ylethanone
CID 107356679
4-(4-chlorophenyl)-2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid
CID 58417687
2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-methylphenyl)thiophene-3-carboxylic acid
CID 58295540
2-[8-(3-carboxy-4-phenylthiophen-2-yl)-2,7-dioxooctyl]-4-phenylthiophene-3-carboxylic acid
CID 165002047
4-(4-chloro-2-fluorophenyl)-2-[2-(7-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
CID 58295301
2-(4-chlorophenyl)-4-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]thiophene-3-carboxylic acid
CID 58191357
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid
CID 58295311
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
4-(4-chlorophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid
CID 59536083
2-(1-carbamoylnaphthalen-2-yl)-4-(4-chlorophenyl)thiophene-3-carboxylic acid
CID 175133223

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid (CID 58295460) is 4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid is O=C(Cc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cnc2ccccc2n1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid?
The InChIKey is FJPPRJKOQDYGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2O3S/c22-13-7-5-12(6-8-13)14-11-28-19(20(14)21(26)27)9-18(25)17-10-23-15-3-1-2-4-16(15)24-17/h1-8,10-11H,9H2,(H,26,27).
What are the key properties of 4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid has a molecular weight of 408.87 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 58295460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).