3-(carboxymethoxy)-4-chloro-5-[3-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxylic acid

C21H13ClF3NO6S — CID 68833336

IUPAC3-(carboxymethoxy)-4-chloro-5-[3-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2)c1Cl
InChIInChI=1S/C21H13ClF3NO6S/c22-15-16(32-9-14(27)28)18(20(30)31)33-17(15)10-2-1-3-11(8-10)19(29)26-13-6-4-12(5-7-13)21(23,24)25/h1-8H,9H2,(H,26,29)(H,27,28)(H,30,31)
InChIKeyYUMYFFMAEUXIRJ-UHFFFAOYSA-N
MW499.85 g/mol
LogP5.50
Rot. Bonds7

About 3-(carboxymethoxy)-4-chloro-5-[3-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxylic acid (PubChem CID 68833336) has the molecular formula C21H13ClF3NO6S and a molecular weight of 499.85 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-[3-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxylic acid
PubChem CID68833336
Molecular FormulaC21H13ClF3NO6S
Molecular Weight499.85 g/mol
Exact Mass499.01
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2)c1Cl
InChIInChI=1S/C21H13ClF3NO6S/c22-15-16(32-9-14(27)28)18(20(30)31)33-17(15)10-2-1-3-11(8-10)19(29)26-13-6-4-12(5-7-13)21(23,24)25/h1-8H,9H2,(H,26,29)(H,27,28)(H,30,31)
InChIKeyYUMYFFMAEUXIRJ-UHFFFAOYSA-N
XLogP5.50
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.85
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(carboxymethoxy)-4-chloro-5-[3-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxylic acid (CID 68833336) is 3-(carboxymethoxy)-4-chloro-5-[3-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2)c1Cl.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxylic acid?
The InChIKey is YUMYFFMAEUXIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3NO6S/c22-15-16(32-9-14(27)28)18(20(30)31)33-17(15)10-2-1-3-11(8-10)19(29)26-13-6-4-12(5-7-13)21(23,24)25/h1-8H,9H2,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-[3-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxylic acid has a molecular weight of 499.85 g/mol, XLogP of 5.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-chloro-5-[3-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68833336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).