5-(4-propoxyphenyl)-3-[(2,4,6-trifluorobenzoyl)amino]thiophene-2-carboxylic acid

C21H16F3NO4S — CID 56643023

IUPAC5-(4-propoxyphenyl)-3-[(2,4,6-trifluorobenzoyl)amino]thiophene-2-carboxylic acid
SMILESCCCOc1ccc(-c2cc(NC(=O)c3c(F)cc(F)cc3F)c(C(=O)O)s2)cc1
InChIInChI=1S/C21H16F3NO4S/c1-2-7-29-13-5-3-11(4-6-13)17-10-16(19(30-17)21(27)28)25-20(26)18-14(23)8-12(22)9-15(18)24/h3-6,8-10H,2,7H2,1H3,(H,25,26)(H,27,28)
InChIKeyMLXOKQNNPBFBRJ-UHFFFAOYSA-N
MW435.42 g/mol
LogP5.57
Rot. Bonds7

About 5-(4-propoxyphenyl)-3-[(2,4,6-trifluorobenzoyl)amino]thiophene-2-carboxylic acid

5-(4-propoxyphenyl)-3-[(2,4,6-trifluorobenzoyl)amino]thiophene-2-carboxylic acid (PubChem CID 56643023) has the molecular formula C21H16F3NO4S and a molecular weight of 435.42 g/mol. Its IUPAC name is 5-(4-propoxyphenyl)-3-[(2,4,6-trifluorobenzoyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-propoxyphenyl)-3-[(2,4,6-trifluorobenzoyl)amino]thiophene-2-carboxylic acid
PubChem CID56643023
Molecular FormulaC21H16F3NO4S
Molecular Weight435.42 g/mol
Exact Mass435.08
IUPAC Name5-(4-propoxyphenyl)-3-[(2,4,6-trifluorobenzoyl)amino]thiophene-2-carboxylic acid
SMILESCCCOc1ccc(-c2cc(NC(=O)c3c(F)cc(F)cc3F)c(C(=O)O)s2)cc1
InChIInChI=1S/C21H16F3NO4S/c1-2-7-29-13-5-3-11(4-6-13)17-10-16(19(30-17)21(27)28)25-20(26)18-14(23)8-12(22)9-15(18)24/h3-6,8-10H,2,7H2,1H3,(H,25,26)(H,27,28)
InChIKeyMLXOKQNNPBFBRJ-UHFFFAOYSA-N
XLogP5.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.42
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-propoxyphenyl)-3-[(2,4,6-trifluorobenzoyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-propoxyphenyl)-3-[(2,4,6-trifluorobenzoyl)amino]thiophene-2-carboxylic acid (CID 56643023) is 5-(4-propoxyphenyl)-3-[(2,4,6-trifluorobenzoyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-propoxyphenyl)-3-[(2,4,6-trifluorobenzoyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-propoxyphenyl)-3-[(2,4,6-trifluorobenzoyl)amino]thiophene-2-carboxylic acid is CCCOc1ccc(-c2cc(NC(=O)c3c(F)cc(F)cc3F)c(C(=O)O)s2)cc1.
What is the InChIKey of 5-(4-propoxyphenyl)-3-[(2,4,6-trifluorobenzoyl)amino]thiophene-2-carboxylic acid?
The InChIKey is MLXOKQNNPBFBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO4S/c1-2-7-29-13-5-3-11(4-6-13)17-10-16(19(30-17)21(27)28)25-20(26)18-14(23)8-12(22)9-15(18)24/h3-6,8-10H,2,7H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 5-(4-propoxyphenyl)-3-[(2,4,6-trifluorobenzoyl)amino]thiophene-2-carboxylic acid?
5-(4-propoxyphenyl)-3-[(2,4,6-trifluorobenzoyl)amino]thiophene-2-carboxylic acid has a molecular weight of 435.42 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-propoxyphenyl)-3-[(2,4,6-trifluorobenzoyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 56643023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).