3-[(2,6-difluorobenzoyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carboxylic acid

C20H12F5NO4S — CID 56643002

IUPAC3-[(2,6-difluorobenzoyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(OCC(F)(F)F)cc2)cc1NC(=O)c1c(F)cccc1F
InChIInChI=1S/C20H12F5NO4S/c21-12-2-1-3-13(22)16(12)18(27)26-14-8-15(31-17(14)19(28)29)10-4-6-11(7-5-10)30-9-20(23,24)25/h1-8H,9H2,(H,26,27)(H,28,29)
InChIKeyBMWNXOZPRGDUEC-UHFFFAOYSA-N
MW457.38 g/mol
LogP5.58
Rot. Bonds6

About 3-[(2,6-difluorobenzoyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carboxylic acid

3-[(2,6-difluorobenzoyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carboxylic acid (PubChem CID 56643002) has the molecular formula C20H12F5NO4S and a molecular weight of 457.38 g/mol. Its IUPAC name is 3-[(2,6-difluorobenzoyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,6-difluorobenzoyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carboxylic acid
PubChem CID56643002
Molecular FormulaC20H12F5NO4S
Molecular Weight457.38 g/mol
Exact Mass457.04
IUPAC Name3-[(2,6-difluorobenzoyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(OCC(F)(F)F)cc2)cc1NC(=O)c1c(F)cccc1F
InChIInChI=1S/C20H12F5NO4S/c21-12-2-1-3-13(22)16(12)18(27)26-14-8-15(31-17(14)19(28)29)10-4-6-11(7-5-10)30-9-20(23,24)25/h1-8H,9H2,(H,26,27)(H,28,29)
InChIKeyBMWNXOZPRGDUEC-UHFFFAOYSA-N
XLogP5.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.38
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(2,6-difluorobenzoyl)amino]-5-[4-(2,2,2-trifluoroethoxy)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-[(2,6-difluorobenzoyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,6-difluorobenzoyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carboxylic acid (CID 56643002) is 3-[(2,6-difluorobenzoyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,6-difluorobenzoyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,6-difluorobenzoyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carboxylic acid is O=C(O)c1sc(-c2ccc(OCC(F)(F)F)cc2)cc1NC(=O)c1c(F)cccc1F.
What is the InChIKey of 3-[(2,6-difluorobenzoyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carboxylic acid?
The InChIKey is BMWNXOZPRGDUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F5NO4S/c21-12-2-1-3-13(22)16(12)18(27)26-14-8-15(31-17(14)19(28)29)10-4-6-11(7-5-10)30-9-20(23,24)25/h1-8H,9H2,(H,26,27)(H,28,29).
What are the key properties of 3-[(2,6-difluorobenzoyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carboxylic acid?
3-[(2,6-difluorobenzoyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carboxylic acid has a molecular weight of 457.38 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluorobenzoyl)amino]-5-[4-(2,2,2-trifluoroethoxy)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 56643002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).