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

C22H18F3NO5S — CID 68836823

IUPAC3-(carboxymethoxy)-4-methyl-5-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]thiophene-2-carboxylic acid
SMILESCc1c(-c2cccc(CNc3cccc(C(F)(F)F)c3)c2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C22H18F3NO5S/c1-12-18(31-11-17(27)28)20(21(29)30)32-19(12)14-5-2-4-13(8-14)10-26-16-7-3-6-15(9-16)22(23,24)25/h2-9,26H,10-11H2,1H3,(H,27,28)(H,29,30)
InChIKeyIVZIAOZBEPKWAS-UHFFFAOYSA-N
MW465.45 g/mol
LogP5.52
Rot. Bonds8

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

3-(carboxymethoxy)-4-methyl-5-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]thiophene-2-carboxylic acid (PubChem CID 68836823) has the molecular formula C22H18F3NO5S and a molecular weight of 465.45 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-methyl-5-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-methyl-5-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]thiophene-2-carboxylic acid
PubChem CID68836823
Molecular FormulaC22H18F3NO5S
Molecular Weight465.45 g/mol
Exact Mass465.09
IUPAC Name3-(carboxymethoxy)-4-methyl-5-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]thiophene-2-carboxylic acid
SMILESCc1c(-c2cccc(CNc3cccc(C(F)(F)F)c3)c2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C22H18F3NO5S/c1-12-18(31-11-17(27)28)20(21(29)30)32-19(12)14-5-2-4-13(8-14)10-26-16-7-3-6-15(9-16)22(23,24)25/h2-9,26H,10-11H2,1H3,(H,27,28)(H,29,30)
InChIKeyIVZIAOZBEPKWAS-UHFFFAOYSA-N
XLogP5.52
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.45
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-methyl-5-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-methyl-5-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]thiophene-2-carboxylic acid (CID 68836823) is 3-(carboxymethoxy)-4-methyl-5-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-methyl-5-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-methyl-5-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]thiophene-2-carboxylic acid is Cc1c(-c2cccc(CNc3cccc(C(F)(F)F)c3)c2)sc(C(=O)O)c1OCC(=O)O.
What is the InChIKey of 3-(carboxymethoxy)-4-methyl-5-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]thiophene-2-carboxylic acid?
The InChIKey is IVZIAOZBEPKWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO5S/c1-12-18(31-11-17(27)28)20(21(29)30)32-19(12)14-5-2-4-13(8-14)10-26-16-7-3-6-15(9-16)22(23,24)25/h2-9,26H,10-11H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 3-(carboxymethoxy)-4-methyl-5-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-methyl-5-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]thiophene-2-carboxylic acid has a molecular weight of 465.45 g/mol, XLogP of 5.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-methyl-5-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68836823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).