5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylic acid

C13H9ClFNO3S — CID 16772417

IUPAC5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)O
InChIInChI=1S/C13H9ClFNO3S/c1-6-4-10(20-11(6)13(18)19)16-12(17)8-3-2-7(15)5-9(8)14/h2-5H,1H3,(H,16,17)(H,18,19)
InChIKeyXDXNWGSHUJVNTH-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.80
Rot. Bonds3

About 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylic acid

5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylic acid (PubChem CID 16772417) has the molecular formula C13H9ClFNO3S and a molecular weight of 313.74 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylic acid
PubChem CID16772417
Molecular FormulaC13H9ClFNO3S
Molecular Weight313.74 g/mol
Exact Mass313.00
IUPAC Name5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)O
InChIInChI=1S/C13H9ClFNO3S/c1-6-4-10(20-11(6)13(18)19)16-12(17)8-3-2-7(15)5-9(8)14/h2-5H,1H3,(H,16,17)(H,18,19)
InChIKeyXDXNWGSHUJVNTH-UHFFFAOYSA-N
XLogP3.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 724880
3-(2-Chlorobenzamido)thiophene-2-carboxylic acid
CID 1485386
2-(2-Chloro-benzoylamino)-4-isobutyl-thiophene-3-carboxylic acid
CID 917244
2-(3-Chlorobenzamido)-5-methylthiophene-3-carboxylic acid
CID 759998
Ethyl 5-(2-chloro-6-fluorobenzamido)-4-cyano-3-methylthiophene-2-carboxylate
CID 43981392
2-[(2-Chlorobenzoyl)amino]-5-methylthiophene-3-carboxylic acid
CID 762482
5-Ethyl-2-(2-fluorobenzamido)thiophene-3-carboxylic acid
CID 876996
5-(2-Iodobenzamido)-3-methylthiophene-2-carboxylic acid
CID 16771598
2-(2-Chlorobenzamido)thiophene-3-carboxylic acid
CID 16773197
5-(3-Fluorobenzamido)-3-methylthiophene-2-carboxylic acid
CID 16773934
Methyl 5-[(4-chlorobenzoyl)amino]thiophene-2-carboxylate
CID 2324437
ethyl 5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate
CID 2349170

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylic acid (CID 16772417) is 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylic acid is Cc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)O.
What is the InChIKey of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylic acid?
The InChIKey is XDXNWGSHUJVNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNO3S/c1-6-4-10(20-11(6)13(18)19)16-12(17)8-3-2-7(15)5-9(8)14/h2-5H,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylic acid?
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylic acid has a molecular weight of 313.74 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 16772417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).