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

C19H13F2NO3S — CID 53470422

IUPAC3-[(2,6-difluorobenzoyl)amino]-5-(4-methylphenyl)thiophene-2-carboxylic acid
SMILESCc1ccc(-c2cc(NC(=O)c3c(F)cccc3F)c(C(=O)O)s2)cc1
InChIInChI=1S/C19H13F2NO3S/c1-10-5-7-11(8-6-10)15-9-14(17(26-15)19(24)25)22-18(23)16-12(20)3-2-4-13(16)21/h2-9H,1H3,(H,22,23)(H,24,25)
InChIKeyJIZWVXJWBZYRMP-UHFFFAOYSA-N
MW373.38 g/mol
LogP4.95
Rot. Bonds4

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

3-[(2,6-difluorobenzoyl)amino]-5-(4-methylphenyl)thiophene-2-carboxylic acid (PubChem CID 53470422) has the molecular formula C19H13F2NO3S and a molecular weight of 373.38 g/mol. Its IUPAC name is 3-[(2,6-difluorobenzoyl)amino]-5-(4-methylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,6-difluorobenzoyl)amino]-5-(4-methylphenyl)thiophene-2-carboxylic acid
PubChem CID53470422
Molecular FormulaC19H13F2NO3S
Molecular Weight373.38 g/mol
Exact Mass373.06
IUPAC Name3-[(2,6-difluorobenzoyl)amino]-5-(4-methylphenyl)thiophene-2-carboxylic acid
SMILESCc1ccc(-c2cc(NC(=O)c3c(F)cccc3F)c(C(=O)O)s2)cc1
InChIInChI=1S/C19H13F2NO3S/c1-10-5-7-11(8-6-10)15-9-14(17(26-15)19(24)25)22-18(23)16-12(20)3-2-4-13(16)21/h2-9H,1H3,(H,22,23)(H,24,25)
InChIKeyJIZWVXJWBZYRMP-UHFFFAOYSA-N
XLogP4.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,6-difluorobenzoyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 23602083
3-[(2,6-difluorobenzoyl)amino]-5-(4-propan-2-ylphenyl)thiophene-2-carboxylic acid
CID 53470439
3-[(2,6-difluorobenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 53495055
3-[(4-methylbenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 20775718
N-(2-bromo-4-methylphenyl)-2,6-difluorobenzamide
CID 24689737
2,6-difluoro-N-(4-methylphenyl)benzamide;ethane
CID 143234800
2-[(2-carboxy-5-phenylthiophen-3-yl)amino]-2-oxoacetate
CID 59871706
5-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid
CID 2757211
5-(3-fluorophenyl)-3-(propan-2-ylamino)thiophene-2-carboxylic acid
CID 71057484
N-[2-acetyl-5-(4-fluorophenyl)thiophen-3-yl]thiophene-2-carboxamide
CID 2809109
N-(4-amino-2,5-dimethylphenyl)-2,6-difluorobenzamide
CID 103144635
2,6-difluoro-N-(4-methyl-3-pyridinyl)benzamide
CID 155976888

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluorobenzoyl)amino]-5-(4-methylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,6-difluorobenzoyl)amino]-5-(4-methylphenyl)thiophene-2-carboxylic acid (CID 53470422) is 3-[(2,6-difluorobenzoyl)amino]-5-(4-methylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,6-difluorobenzoyl)amino]-5-(4-methylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,6-difluorobenzoyl)amino]-5-(4-methylphenyl)thiophene-2-carboxylic acid is Cc1ccc(-c2cc(NC(=O)c3c(F)cccc3F)c(C(=O)O)s2)cc1.
What is the InChIKey of 3-[(2,6-difluorobenzoyl)amino]-5-(4-methylphenyl)thiophene-2-carboxylic acid?
The InChIKey is JIZWVXJWBZYRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2NO3S/c1-10-5-7-11(8-6-10)15-9-14(17(26-15)19(24)25)22-18(23)16-12(20)3-2-4-13(16)21/h2-9H,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-[(2,6-difluorobenzoyl)amino]-5-(4-methylphenyl)thiophene-2-carboxylic acid?
3-[(2,6-difluorobenzoyl)amino]-5-(4-methylphenyl)thiophene-2-carboxylic acid has a molecular weight of 373.38 g/mol, XLogP of 4.95, 4 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-methylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 53470422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).