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

C21H17F2NO3S — CID 53470439

IUPAC3-[(2,6-difluorobenzoyl)amino]-5-(4-propan-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCC(C)c1ccc(-c2cc(NC(=O)c3c(F)cccc3F)c(C(=O)O)s2)cc1
InChIInChI=1S/C21H17F2NO3S/c1-11(2)12-6-8-13(9-7-12)17-10-16(19(28-17)21(26)27)24-20(25)18-14(22)4-3-5-15(18)23/h3-11H,1-2H3,(H,24,25)(H,26,27)
InChIKeyVZHNMBXGGJEVNO-UHFFFAOYSA-N
MW401.43 g/mol
LogP5.77
Rot. Bonds5

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

3-[(2,6-difluorobenzoyl)amino]-5-(4-propan-2-ylphenyl)thiophene-2-carboxylic acid (PubChem CID 53470439) has the molecular formula C21H17F2NO3S and a molecular weight of 401.43 g/mol. Its IUPAC name is 3-[(2,6-difluorobenzoyl)amino]-5-(4-propan-2-ylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,6-difluorobenzoyl)amino]-5-(4-propan-2-ylphenyl)thiophene-2-carboxylic acid
PubChem CID53470439
Molecular FormulaC21H17F2NO3S
Molecular Weight401.43 g/mol
Exact Mass401.09
IUPAC Name3-[(2,6-difluorobenzoyl)amino]-5-(4-propan-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCC(C)c1ccc(-c2cc(NC(=O)c3c(F)cccc3F)c(C(=O)O)s2)cc1
InChIInChI=1S/C21H17F2NO3S/c1-11(2)12-6-8-13(9-7-12)17-10-16(19(28-17)21(26)27)24-20(25)18-14(22)4-3-5-15(18)23/h3-11H,1-2H3,(H,24,25)(H,26,27)
InChIKeyVZHNMBXGGJEVNO-UHFFFAOYSA-N
XLogP5.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.43
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluorobenzoyl)amino]-5-(4-propan-2-ylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,6-difluorobenzoyl)amino]-5-(4-propan-2-ylphenyl)thiophene-2-carboxylic acid (CID 53470439) is 3-[(2,6-difluorobenzoyl)amino]-5-(4-propan-2-ylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,6-difluorobenzoyl)amino]-5-(4-propan-2-ylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,6-difluorobenzoyl)amino]-5-(4-propan-2-ylphenyl)thiophene-2-carboxylic acid is CC(C)c1ccc(-c2cc(NC(=O)c3c(F)cccc3F)c(C(=O)O)s2)cc1.
What is the InChIKey of 3-[(2,6-difluorobenzoyl)amino]-5-(4-propan-2-ylphenyl)thiophene-2-carboxylic acid?
The InChIKey is VZHNMBXGGJEVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2NO3S/c1-11(2)12-6-8-13(9-7-12)17-10-16(19(28-17)21(26)27)24-20(25)18-14(22)4-3-5-15(18)23/h3-11H,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 3-[(2,6-difluorobenzoyl)amino]-5-(4-propan-2-ylphenyl)thiophene-2-carboxylic acid?
3-[(2,6-difluorobenzoyl)amino]-5-(4-propan-2-ylphenyl)thiophene-2-carboxylic acid has a molecular weight of 401.43 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluorobenzoyl)amino]-5-(4-propan-2-ylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 53470439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).