2-[(2-chlorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid

C19H14ClNO3S — CID 1353745

IUPAC2-[(2-chlorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3ccccc3Cl)c2C(=O)O)cc1
InChIInChI=1S/C19H14ClNO3S/c1-11-6-8-12(9-7-11)14-10-25-18(16(14)19(23)24)21-17(22)13-4-2-3-5-15(13)20/h2-10H,1H3,(H,21,22)(H,23,24)
InChIKeyPEYRAAWXWHOZFA-UHFFFAOYSA-N
MW371.85 g/mol
LogP5.33
Rot. Bonds4

About 2-[(2-chlorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid

2-[(2-chlorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid (PubChem CID 1353745) has the molecular formula C19H14ClNO3S and a molecular weight of 371.85 g/mol. Its IUPAC name is 2-[(2-chlorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chlorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
PubChem CID1353745
Molecular FormulaC19H14ClNO3S
Molecular Weight371.85 g/mol
Exact Mass371.04
IUPAC Name2-[(2-chlorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3ccccc3Cl)c2C(=O)O)cc1
InChIInChI=1S/C19H14ClNO3S/c1-11-6-8-12(9-7-11)14-10-25-18(16(14)19(23)24)21-17(22)13-4-2-3-5-15(13)20/h2-10H,1H3,(H,21,22)(H,23,24)
InChIKeyPEYRAAWXWHOZFA-UHFFFAOYSA-N
XLogP5.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.85
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

4-phenyl-2-[(2E)-3-(thiophen-2-yl)prop-2-enamido]thiophene-3-carboxylic acid
CID 1177253
2-(2-Chlorobenzamido)-4-phenylthiophene-3-carboxylic acid
CID 1354069
2-Benzamido-5-phenylthiophene-3-carboxylic acid
CID 709215
2-[(3-Methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 747204
2-(4-Fluoro-benzoylamino)-4-phenyl-thiophene-3-carboxylic acid
CID 829695
2-(4-Fluorobenzamido)-4-(p-tolyl)thiophene-3-carboxylic acid
CID 1353686
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((4-chlorobenzoyl)amino)-, ethyl ester
CID 984969
2-[(2-Fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2063873
2-[(4-Chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2259677
2-(4-Methylbenzamido)-4-phenylthiophene-3-carboxylic acid
CID 709222
2-[(2-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 724880
2-[(3-Chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 759999

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[(2-chlorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid (CID 1353745) is 2-[(2-chlorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(2-chlorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(2-chlorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)c3ccccc3Cl)c2C(=O)O)cc1.
What is the InChIKey of 2-[(2-chlorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid?
The InChIKey is PEYRAAWXWHOZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO3S/c1-11-6-8-12(9-7-11)14-10-25-18(16(14)19(23)24)21-17(22)13-4-2-3-5-15(13)20/h2-10H,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-[(2-chlorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid?
2-[(2-chlorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid has a molecular weight of 371.85 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 1353745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).