2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-methylphenyl)thiophene-3-carboxylic acid

C21H14ClNO4S — CID 58295540

IUPAC2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-methylphenyl)thiophene-3-carboxylic acid
SMILESCc1cc(Cl)ccc1-c1csc(CC(=O)c2nc3ccccc3o2)c1C(=O)O
InChIInChI=1S/C21H14ClNO4S/c1-11-8-12(22)6-7-13(11)14-10-28-18(19(14)21(25)26)9-16(24)20-23-15-4-2-3-5-17(15)27-20/h2-8,10H,9H2,1H3,(H,25,26)
InChIKeyCKGQFIVDFXRNNK-UHFFFAOYSA-N
MW411.87 g/mol
LogP5.64
Rot. Bonds5

About 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-methylphenyl)thiophene-3-carboxylic acid

2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-methylphenyl)thiophene-3-carboxylic acid (PubChem CID 58295540) has the molecular formula C21H14ClNO4S and a molecular weight of 411.87 g/mol. Its IUPAC name is 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-methylphenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-methylphenyl)thiophene-3-carboxylic acid
PubChem CID58295540
Molecular FormulaC21H14ClNO4S
Molecular Weight411.87 g/mol
Exact Mass411.03
IUPAC Name2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-methylphenyl)thiophene-3-carboxylic acid
SMILESCc1cc(Cl)ccc1-c1csc(CC(=O)c2nc3ccccc3o2)c1C(=O)O
InChIInChI=1S/C21H14ClNO4S/c1-11-8-12(22)6-7-13(11)14-10-28-18(19(14)21(25)26)9-16(24)20-23-15-4-2-3-5-17(15)27-20/h2-8,10H,9H2,1H3,(H,25,26)
InChIKeyCKGQFIVDFXRNNK-UHFFFAOYSA-N
XLogP5.64
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.87
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
CID 58295458
4-(2,3-difluoro-4-methylphenyl)-2-[2-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
CID 58295414
tert-butyl 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-methylthiophene-3-carboxylate
CID 58337858
4-(1-benzofuran-5-yl)-2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-chloro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(2,4-difluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(2,3-dihydro-1H-inden-5-yl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
CID 157331763
2-(1,3-benzoxazole-2-carbonylamino)-4-(3-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(2,3,4-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-isocyanophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 161247084
4-(4-chloro-2-fluorophenyl)-2-[2-(7-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
CID 58295301
4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid
CID 58295460
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid
CID 58295311
2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid
CID 58295584
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid
CID 58337842
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,5-dimethylpyrazol-3-yl)thiophene-3-carboxylic acid
CID 58337780
2-[(5-chloro-1,3-benzoxazole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 91116195

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-methylphenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-methylphenyl)thiophene-3-carboxylic acid (CID 58295540) is 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-methylphenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-methylphenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-methylphenyl)thiophene-3-carboxylic acid is Cc1cc(Cl)ccc1-c1csc(CC(=O)c2nc3ccccc3o2)c1C(=O)O.
What is the InChIKey of 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-methylphenyl)thiophene-3-carboxylic acid?
The InChIKey is CKGQFIVDFXRNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO4S/c1-11-8-12(22)6-7-13(11)14-10-28-18(19(14)21(25)26)9-16(24)20-23-15-4-2-3-5-17(15)27-20/h2-8,10H,9H2,1H3,(H,25,26).
What are the key properties of 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-methylphenyl)thiophene-3-carboxylic acid?
2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-methylphenyl)thiophene-3-carboxylic acid has a molecular weight of 411.87 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-methylphenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 58295540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).