5-(4-tert-butylphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid

C22H20FNO3S — CID 53470435

IUPAC5-(4-tert-butylphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2cc(NC(=O)c3cccc(F)c3)c(C(=O)O)s2)cc1
InChIInChI=1S/C22H20FNO3S/c1-22(2,3)15-9-7-13(8-10-15)18-12-17(19(28-18)21(26)27)24-20(25)14-5-4-6-16(23)11-14/h4-12H,1-3H3,(H,24,25)(H,26,27)
InChIKeyJPVGORKQUPLBJI-UHFFFAOYSA-N
MW397.47 g/mol
LogP5.80
Rot. Bonds4

About 5-(4-tert-butylphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid

5-(4-tert-butylphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid (PubChem CID 53470435) has the molecular formula C22H20FNO3S and a molecular weight of 397.47 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid
PubChem CID53470435
Molecular FormulaC22H20FNO3S
Molecular Weight397.47 g/mol
Exact Mass397.11
IUPAC Name5-(4-tert-butylphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2cc(NC(=O)c3cccc(F)c3)c(C(=O)O)s2)cc1
InChIInChI=1S/C22H20FNO3S/c1-22(2,3)15-9-7-13(8-10-15)18-12-17(19(28-18)21(26)27)24-20(25)14-5-4-6-16(23)11-14/h4-12H,1-3H3,(H,24,25)(H,26,27)
InChIKeyJPVGORKQUPLBJI-UHFFFAOYSA-N
XLogP5.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-tert-butylphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid (CID 53470435) is 5-(4-tert-butylphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-tert-butylphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-tert-butylphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid is CC(C)(C)c1ccc(-c2cc(NC(=O)c3cccc(F)c3)c(C(=O)O)s2)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid?
The InChIKey is JPVGORKQUPLBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO3S/c1-22(2,3)15-9-7-13(8-10-15)18-12-17(19(28-18)21(26)27)24-20(25)14-5-4-6-16(23)11-14/h4-12H,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 5-(4-tert-butylphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid?
5-(4-tert-butylphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid has a molecular weight of 397.47 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 53470435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).