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

C21H15ClF3NO5S — CID 68834712

IUPAC3-(carboxymethoxy)-4-chloro-5-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(CNc3cccc(C(F)(F)F)c3)c2)c1Cl
InChIInChI=1S/C21H15ClF3NO5S/c22-16-17(31-10-15(27)28)19(20(29)30)32-18(16)12-4-1-3-11(7-12)9-26-14-6-2-5-13(8-14)21(23,24)25/h1-8,26H,9-10H2,(H,27,28)(H,29,30)
InChIKeyPBFAUNUZVGOMJL-UHFFFAOYSA-N
MW485.87 g/mol
LogP5.86
Rot. Bonds8

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

3-(carboxymethoxy)-4-chloro-5-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]thiophene-2-carboxylic acid (PubChem CID 68834712) has the molecular formula C21H15ClF3NO5S and a molecular weight of 485.87 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]thiophene-2-carboxylic acid
PubChem CID68834712
Molecular FormulaC21H15ClF3NO5S
Molecular Weight485.87 g/mol
Exact Mass485.03
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(CNc3cccc(C(F)(F)F)c3)c2)c1Cl
InChIInChI=1S/C21H15ClF3NO5S/c22-16-17(31-10-15(27)28)19(20(29)30)32-18(16)12-4-1-3-11(7-12)9-26-14-6-2-5-13(8-14)21(23,24)25/h1-8,26H,9-10H2,(H,27,28)(H,29,30)
InChIKeyPBFAUNUZVGOMJL-UHFFFAOYSA-N
XLogP5.86
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.87
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]thiophene-2-carboxylic acid (CID 68834712) is 3-(carboxymethoxy)-4-chloro-5-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(CNc3cccc(C(F)(F)F)c3)c2)c1Cl.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]thiophene-2-carboxylic acid?
The InChIKey is PBFAUNUZVGOMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3NO5S/c22-16-17(31-10-15(27)28)19(20(29)30)32-18(16)12-4-1-3-11(7-12)9-26-14-6-2-5-13(8-14)21(23,24)25/h1-8,26H,9-10H2,(H,27,28)(H,29,30).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]thiophene-2-carboxylic acid has a molecular weight of 485.87 g/mol, XLogP of 5.86, 8 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-[[3-(trifluoromethyl)anilino]methyl]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68834712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).