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

C23H17ClF3NO6S — CID 68832939

IUPAC5-[3-[[N-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
SMILESCC(=O)N(Cc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H17ClF3NO6S/c1-12(29)28(16-7-5-15(6-8-16)23(25,26)27)10-13-3-2-4-14(9-13)20-18(24)19(34-11-17(30)31)21(35-20)22(32)33/h2-9H,10-11H2,1H3,(H,30,31)(H,32,33)
InChIKeyOVZYJTQTAORYCD-UHFFFAOYSA-N
MW527.90 g/mol
LogP5.80
Rot. Bonds8

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

5-[3-[[N-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid (PubChem CID 68832939) has the molecular formula C23H17ClF3NO6S and a molecular weight of 527.90 g/mol. Its IUPAC name is 5-[3-[[N-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[[N-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
PubChem CID68832939
Molecular FormulaC23H17ClF3NO6S
Molecular Weight527.90 g/mol
Exact Mass527.04
IUPAC Name5-[3-[[N-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
SMILESCC(=O)N(Cc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H17ClF3NO6S/c1-12(29)28(16-7-5-15(6-8-16)23(25,26)27)10-13-3-2-4-14(9-13)20-18(24)19(34-11-17(30)31)21(35-20)22(32)33/h2-9H,10-11H2,1H3,(H,30,31)(H,32,33)
InChIKeyOVZYJTQTAORYCD-UHFFFAOYSA-N
XLogP5.80
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.90
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[N-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[[N-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid (CID 68832939) is 5-[3-[[N-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[[N-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[[N-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid is CC(=O)N(Cc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[3-[[N-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?
The InChIKey is OVZYJTQTAORYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3NO6S/c1-12(29)28(16-7-5-15(6-8-16)23(25,26)27)10-13-3-2-4-14(9-13)20-18(24)19(34-11-17(30)31)21(35-20)22(32)33/h2-9H,10-11H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 5-[3-[[N-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?
5-[3-[[N-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid has a molecular weight of 527.90 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[N-acetyl-4-(trifluoromethyl)anilino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid is sourced from PubChem (CID 68832939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).