2-[(3-chloro-4-methylsulfonylthiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid

C17H11Cl2NO5S3 — CID 67225341

IUPAC2-[(3-chloro-4-methylsulfonylthiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid
SMILESCS(=O)(=O)c1csc(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)O)c1Cl
InChIInChI=1S/C17H11Cl2NO5S3/c1-28(24,25)11-7-26-14(13(11)19)15(21)20-16-12(17(22)23)10(6-27-16)8-2-4-9(18)5-3-8/h2-7H,1H3,(H,20,21)(H,22,23)
InChIKeyIWKQEPARFGXEQV-UHFFFAOYSA-N
MW476.38 g/mol
LogP5.14
Rot. Bonds5

About 2-[(3-chloro-4-methylsulfonylthiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid

2-[(3-chloro-4-methylsulfonylthiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid (PubChem CID 67225341) has the molecular formula C17H11Cl2NO5S3 and a molecular weight of 476.38 g/mol. Its IUPAC name is 2-[(3-chloro-4-methylsulfonylthiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-methylsulfonylthiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid
PubChem CID67225341
Molecular FormulaC17H11Cl2NO5S3
Molecular Weight476.38 g/mol
Exact Mass474.92
IUPAC Name2-[(3-chloro-4-methylsulfonylthiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid
SMILESCS(=O)(=O)c1csc(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)O)c1Cl
InChIInChI=1S/C17H11Cl2NO5S3/c1-28(24,25)11-7-26-14(13(11)19)15(21)20-16-12(17(22)23)10(6-27-16)8-2-4-9(18)5-3-8/h2-7H,1H3,(H,20,21)(H,22,23)
InChIKeyIWKQEPARFGXEQV-UHFFFAOYSA-N
XLogP5.14
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.38
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid
CID 913955
2-[(4-chlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid
CID 25225963
4-(4-chlorophenyl)-2-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]thiophene-3-carboxylic acid
CID 67225295
methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 2241779
4-(4-chlorophenyl)-2-[1-(2-chlorophenyl)ethenylamino]thiophene-3-carboxylic acid
CID 89177651
4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 89457991
4-(4-chlorophenyl)-2-[[hydroxy(phenyl)methyl]amino]thiophene-3-carboxylic acid
CID 155328025
4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
CID 23992898
2-(2,1,3-benzothiadiazole-4-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid
CID 67052275
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845
4-(4-chlorophenyl)-2-[[(2S)-3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid
CID 58295629
4-(3-chlorophenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 71000646

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methylsulfonylthiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[(3-chloro-4-methylsulfonylthiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid (CID 67225341) is 2-[(3-chloro-4-methylsulfonylthiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(3-chloro-4-methylsulfonylthiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(3-chloro-4-methylsulfonylthiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid is CS(=O)(=O)c1csc(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)O)c1Cl.
What is the InChIKey of 2-[(3-chloro-4-methylsulfonylthiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid?
The InChIKey is IWKQEPARFGXEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2NO5S3/c1-28(24,25)11-7-26-14(13(11)19)15(21)20-16-12(17(22)23)10(6-27-16)8-2-4-9(18)5-3-8/h2-7H,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[(3-chloro-4-methylsulfonylthiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid?
2-[(3-chloro-4-methylsulfonylthiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid has a molecular weight of 476.38 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methylsulfonylthiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 67225341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).