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

C22H19F2NO3S — CID 53470433

IUPAC5-(4-tert-butylphenyl)-3-[(2,6-difluorobenzoyl)amino]thiophene-2-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2cc(NC(=O)c3c(F)cccc3F)c(C(=O)O)s2)cc1
InChIInChI=1S/C22H19F2NO3S/c1-22(2,3)13-9-7-12(8-10-13)17-11-16(19(29-17)21(27)28)25-20(26)18-14(23)5-4-6-15(18)24/h4-11H,1-3H3,(H,25,26)(H,27,28)
InChIKeyZMGAIXOOGDSNBV-UHFFFAOYSA-N
MW415.46 g/mol
LogP5.94
Rot. Bonds4

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

5-(4-tert-butylphenyl)-3-[(2,6-difluorobenzoyl)amino]thiophene-2-carboxylic acid (PubChem CID 53470433) has the molecular formula C22H19F2NO3S and a molecular weight of 415.46 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-3-[(2,6-difluorobenzoyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-3-[(2,6-difluorobenzoyl)amino]thiophene-2-carboxylic acid
PubChem CID53470433
Molecular FormulaC22H19F2NO3S
Molecular Weight415.46 g/mol
Exact Mass415.11
IUPAC Name5-(4-tert-butylphenyl)-3-[(2,6-difluorobenzoyl)amino]thiophene-2-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2cc(NC(=O)c3c(F)cccc3F)c(C(=O)O)s2)cc1
InChIInChI=1S/C22H19F2NO3S/c1-22(2,3)13-9-7-12(8-10-13)17-11-16(19(29-17)21(27)28)25-20(26)18-14(23)5-4-6-15(18)24/h4-11H,1-3H3,(H,25,26)(H,27,28)
InChIKeyZMGAIXOOGDSNBV-UHFFFAOYSA-N
XLogP5.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 55.94
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-[(2,6-difluorobenzoyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-tert-butylphenyl)-3-[(2,6-difluorobenzoyl)amino]thiophene-2-carboxylic acid (CID 53470433) is 5-(4-tert-butylphenyl)-3-[(2,6-difluorobenzoyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-tert-butylphenyl)-3-[(2,6-difluorobenzoyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-tert-butylphenyl)-3-[(2,6-difluorobenzoyl)amino]thiophene-2-carboxylic acid is CC(C)(C)c1ccc(-c2cc(NC(=O)c3c(F)cccc3F)c(C(=O)O)s2)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-3-[(2,6-difluorobenzoyl)amino]thiophene-2-carboxylic acid?
The InChIKey is ZMGAIXOOGDSNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO3S/c1-22(2,3)13-9-7-12(8-10-13)17-11-16(19(29-17)21(27)28)25-20(26)18-14(23)5-4-6-15(18)24/h4-11H,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 5-(4-tert-butylphenyl)-3-[(2,6-difluorobenzoyl)amino]thiophene-2-carboxylic acid?
5-(4-tert-butylphenyl)-3-[(2,6-difluorobenzoyl)amino]thiophene-2-carboxylic acid has a molecular weight of 415.46 g/mol, XLogP of 5.94, 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-[(2,6-difluorobenzoyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 53470433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).