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

C13H8F3NO3S — CID 63183797

IUPAC3-methyl-5-[(3,4,5-trifluorobenzoyl)amino]thiophene-2-carboxylic acid
SMILESCc1cc(NC(=O)c2cc(F)c(F)c(F)c2)sc1C(=O)O
InChIInChI=1S/C13H8F3NO3S/c1-5-2-9(21-11(5)13(19)20)17-12(18)6-3-7(14)10(16)8(15)4-6/h2-4H,1H3,(H,17,18)(H,19,20)
InChIKeyHMQJSJPWQISPON-UHFFFAOYSA-N
MW315.27 g/mol
LogP3.42
Rot. Bonds3

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

3-methyl-5-[(3,4,5-trifluorobenzoyl)amino]thiophene-2-carboxylic acid (PubChem CID 63183797) has the molecular formula C13H8F3NO3S and a molecular weight of 315.27 g/mol. Its IUPAC name is 3-methyl-5-[(3,4,5-trifluorobenzoyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(3,4,5-trifluorobenzoyl)amino]thiophene-2-carboxylic acid
PubChem CID63183797
Molecular FormulaC13H8F3NO3S
Molecular Weight315.27 g/mol
Exact Mass315.02
IUPAC Name3-methyl-5-[(3,4,5-trifluorobenzoyl)amino]thiophene-2-carboxylic acid
SMILESCc1cc(NC(=O)c2cc(F)c(F)c(F)c2)sc1C(=O)O
InChIInChI=1S/C13H8F3NO3S/c1-5-2-9(21-11(5)13(19)20)17-12(18)6-3-7(14)10(16)8(15)4-6/h2-4H,1H3,(H,17,18)(H,19,20)
InChIKeyHMQJSJPWQISPON-UHFFFAOYSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-[(2,5-difluorobenzoyl)amino]-3-methylthiophene-2-carboxylic acid
CID 24701855
3-methyl-5-(thiophene-3-carbonylamino)thiophene-2-carboxylic acid
CID 16771575
5-[(3-hydroxy-4-methylbenzoyl)amino]-3-methylthiophene-2-carboxylic acid
CID 16771317
3-methyl-5-[(4-methylsulfonylbenzoyl)amino]thiophene-2-carboxylic acid
CID 16771048
5-(furan-3-carbonylamino)-3-methylthiophene-2-carboxylic acid
CID 16773361
5-[(3-hydroxybenzoyl)amino]-3-methylthiophene-2-carboxylic acid
CID 16778237
5-[(5,6-dichloropyridine-3-carbonyl)amino]-3-methylthiophene-2-carboxylic acid
CID 43356628
3-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]thiophene-2-carboxylic acid
CID 17463691
3-methyl-5-[(3-methylsulfonylbenzoyl)amino]thiophene-2-carboxylic acid
CID 16770376
5-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylic acid
CID 16772744
5-[(2-bromo-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylic acid
CID 16772531
5-[[4-(methoxymethyl)benzoyl]amino]-3-methylthiophene-2-carboxylic acid
CID 43356648

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(3,4,5-trifluorobenzoyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(3,4,5-trifluorobenzoyl)amino]thiophene-2-carboxylic acid (CID 63183797) is 3-methyl-5-[(3,4,5-trifluorobenzoyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(3,4,5-trifluorobenzoyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(3,4,5-trifluorobenzoyl)amino]thiophene-2-carboxylic acid is Cc1cc(NC(=O)c2cc(F)c(F)c(F)c2)sc1C(=O)O.
What is the InChIKey of 3-methyl-5-[(3,4,5-trifluorobenzoyl)amino]thiophene-2-carboxylic acid?
The InChIKey is HMQJSJPWQISPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO3S/c1-5-2-9(21-11(5)13(19)20)17-12(18)6-3-7(14)10(16)8(15)4-6/h2-4H,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-methyl-5-[(3,4,5-trifluorobenzoyl)amino]thiophene-2-carboxylic acid?
3-methyl-5-[(3,4,5-trifluorobenzoyl)amino]thiophene-2-carboxylic acid has a molecular weight of 315.27 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(3,4,5-trifluorobenzoyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 63183797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).