2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid

C22H14F3NO4S — CID 58295458

IUPAC2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
SMILESCc1cc(C(F)(F)F)ccc1-c1csc(CC(=O)c2nc3ccccc3o2)c1C(=O)O
InChIInChI=1S/C22H14F3NO4S/c1-11-8-12(22(23,24)25)6-7-13(11)14-10-31-18(19(14)21(28)29)9-16(27)20-26-15-4-2-3-5-17(15)30-20/h2-8,10H,9H2,1H3,(H,28,29)
InChIKeyKGKNNPXWCBIGJI-UHFFFAOYSA-N
MW445.42 g/mol
LogP6.01
Rot. Bonds5

About 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-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 (PubChem CID 58295458) has the molecular formula C22H14F3NO4S and a molecular weight of 445.42 g/mol. Its IUPAC name is 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
PubChem CID58295458
Molecular FormulaC22H14F3NO4S
Molecular Weight445.42 g/mol
Exact Mass445.06
IUPAC Name2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
SMILESCc1cc(C(F)(F)F)ccc1-c1csc(CC(=O)c2nc3ccccc3o2)c1C(=O)O
InChIInChI=1S/C22H14F3NO4S/c1-11-8-12(22(23,24)25)6-7-13(11)14-10-31-18(19(14)21(28)29)9-16(27)20-26-15-4-2-3-5-17(15)30-20/h2-8,10H,9H2,1H3,(H,28,29)
InChIKeyKGKNNPXWCBIGJI-UHFFFAOYSA-N
XLogP6.01
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.42
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-methylphenyl)thiophene-3-carboxylic acid
CID 58295540
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
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-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid
CID 58337878
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
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-fluorophenyl)thiophene-3-carboxylic acid
CID 70239663
2-(1,3-benzoxazole-2-carbonylamino)-4-(4-methyl-3-nitrophenyl)thiophene-3-carboxylic acid
CID 53380210
4-(4-chlorophenyl)-2-(2-oxo-2-quinoxalin-2-ylethyl)thiophene-3-carboxylic acid
CID 58295460
2-(1,3-benzoxazole-2-carbonylamino)-4-[(2,5-difluorophenyl)methyl]thiophene-3-carboxylic acid;chloromethane;ethane
CID 143954464

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid (CID 58295458) is 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid is Cc1cc(C(F)(F)F)ccc1-c1csc(CC(=O)c2nc3ccccc3o2)c1C(=O)O.
What is the InChIKey of 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid?
The InChIKey is KGKNNPXWCBIGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3NO4S/c1-11-8-12(22(23,24)25)6-7-13(11)14-10-31-18(19(14)21(28)29)9-16(27)20-26-15-4-2-3-5-17(15)30-20/h2-8,10H,9H2,1H3,(H,28,29).
What are the key properties of 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-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 has a molecular weight of 445.42 g/mol, XLogP of 6.01, 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-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 58295458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).