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

C20H16ClNO3S — CID 25225963

IUPAC2-[(4-chlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3ccc(Cl)cc3)c2C(=O)O)cc1C
InChIInChI=1S/C20H16ClNO3S/c1-11-3-4-14(9-12(11)2)16-10-26-19(17(16)20(24)25)22-18(23)13-5-7-15(21)8-6-13/h3-10H,1-2H3,(H,22,23)(H,24,25)
InChIKeyFAPAAQCHSJJJIV-UHFFFAOYSA-N
MW385.87 g/mol
LogP5.64
Rot. Bonds4

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

2-[(4-chlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid (PubChem CID 25225963) has the molecular formula C20H16ClNO3S and a molecular weight of 385.87 g/mol. Its IUPAC name is 2-[(4-chlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid
PubChem CID25225963
Molecular FormulaC20H16ClNO3S
Molecular Weight385.87 g/mol
Exact Mass385.05
IUPAC Name2-[(4-chlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3ccc(Cl)cc3)c2C(=O)O)cc1C
InChIInChI=1S/C20H16ClNO3S/c1-11-3-4-14(9-12(11)2)16-10-26-19(17(16)20(24)25)22-18(23)13-5-7-15(21)8-6-13/h3-10H,1-2H3,(H,22,23)(H,24,25)
InChIKeyFAPAAQCHSJJJIV-UHFFFAOYSA-N
XLogP5.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.87
LogP ≤ 55.64
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-(3-chlorophenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 71000646
methyl 2-[(3,4-dichlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 2241844
2-benzamido-4-(3-chlorophenyl)thiophene-3-carboxylic acid
CID 139391684
N-[3-carbamoyl-4-(3,4-dimethylphenyl)thiophen-2-yl]pyridine-4-carboxamide
CID 1246980
methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 2241779
2-[(4-bromobenzoyl)amino]-4-(3,5-dichlorophenyl)thiophene-3-carboxylic acid
CID 25225371
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845
4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid
CID 913955
2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 1037842
4-(4-bromophenyl)-2-[(4-iodobenzoyl)amino]thiophene-3-carboxylic acid;ethyl 2-[(4-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 87548490
methyl 4-(4-chlorophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 1020959

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[(4-chlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid (CID 25225963) is 2-[(4-chlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(4-chlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(4-chlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)c3ccc(Cl)cc3)c2C(=O)O)cc1C.
What is the InChIKey of 2-[(4-chlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid?
The InChIKey is FAPAAQCHSJJJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO3S/c1-11-3-4-14(9-12(11)2)16-10-26-19(17(16)20(24)25)22-18(23)13-5-7-15(21)8-6-13/h3-10H,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-[(4-chlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid?
2-[(4-chlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid has a molecular weight of 385.87 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 25225963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).