5-[3-[[2-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid

C23H17ClF3NO6S — CID 91290196

IUPAC5-[3-[[2-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
SMILESCC(=O)c1cc(C(F)(F)F)ccc1NCc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1
InChIInChI=1S/C23H17ClF3NO6S/c1-11(29)15-8-14(23(25,26)27)5-6-16(15)28-9-12-3-2-4-13(7-12)20-18(24)19(34-10-17(30)31)21(35-20)22(32)33/h2-8,28H,9-10H2,1H3,(H,30,31)(H,32,33)
InChIKeyLPJXHTOQNVOCSS-UHFFFAOYSA-N
MW527.90 g/mol
LogP6.06
Rot. Bonds9

About 5-[3-[[2-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid

5-[3-[[2-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid (PubChem CID 91290196) has the molecular formula C23H17ClF3NO6S and a molecular weight of 527.90 g/mol. Its IUPAC name is 5-[3-[[2-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[[2-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
PubChem CID91290196
Molecular FormulaC23H17ClF3NO6S
Molecular Weight527.90 g/mol
Exact Mass527.04
IUPAC Name5-[3-[[2-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
SMILESCC(=O)c1cc(C(F)(F)F)ccc1NCc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1
InChIInChI=1S/C23H17ClF3NO6S/c1-11(29)15-8-14(23(25,26)27)5-6-16(15)28-9-12-3-2-4-13(7-12)20-18(24)19(34-10-17(30)31)21(35-20)22(32)33/h2-8,28H,9-10H2,1H3,(H,30,31)(H,32,33)
InChIKeyLPJXHTOQNVOCSS-UHFFFAOYSA-N
XLogP6.06
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.90
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(carboxymethoxy)-4-chloro-5-[3-(4,4,4-trifluorobutanoylamino)phenyl]thiophene-2-carboxylic acid
CID 68834643
5-[3-[[acetyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
CID 68832958
3-(carboxymethoxy)-4-chloro-5-(3-phenylmethoxyphenyl)thiophene-2-carboxylic acid
CID 68834023
5-[3-[(N-acetyl-4-chloroanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
CID 68834566
5-[3-[(N-acetyl-4-phenylanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
CID 68833418
3-(carboxymethoxy)-5-[3-[(3-fluoro-4-methylanilino)methyl]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68835244
5-[3-(N-benzyl-4-hydroxyanilino)phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
CID 91273212
3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid
CID 155154139
3-(carboxymethoxy)-4-chloro-5-[3-[(2,2-dimethylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid
CID 176987850
3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68839669
3-(carboxymethoxy)-4-chloro-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid
CID 68833338
3-(carboxymethoxy)-4-chloro-5-(4-formylphenyl)thiophene-2-carboxylic acid
CID 87593374

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[2-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[[2-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid (CID 91290196) is 5-[3-[[2-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[[2-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[[2-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid is CC(=O)c1cc(C(F)(F)F)ccc1NCc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1.
What is the InChIKey of 5-[3-[[2-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?
The InChIKey is LPJXHTOQNVOCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3NO6S/c1-11(29)15-8-14(23(25,26)27)5-6-16(15)28-9-12-3-2-4-13(7-12)20-18(24)19(34-10-17(30)31)21(35-20)22(32)33/h2-8,28H,9-10H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 5-[3-[[2-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?
5-[3-[[2-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid has a molecular weight of 527.90 g/mol, XLogP of 6.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[2-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid is sourced from PubChem (CID 91290196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).