4-(4-chlorophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid

C19H13Cl2NO4S — CID 59536083

IUPAC4-(4-chlorophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)OCc1ccccc1Cl
InChIInChI=1S/C19H13Cl2NO4S/c20-13-7-5-11(6-8-13)14-10-27-17(16(14)18(23)24)22-19(25)26-9-12-3-1-2-4-15(12)21/h1-8,10H,9H2,(H,22,25)(H,23,24)
InChIKeyQXQFETNJAKQKAJ-UHFFFAOYSA-N
MW422.29 g/mol
LogP6.17
Rot. Bonds5

About 4-(4-chlorophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid

4-(4-chlorophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid (PubChem CID 59536083) has the molecular formula C19H13Cl2NO4S and a molecular weight of 422.29 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid
PubChem CID59536083
Molecular FormulaC19H13Cl2NO4S
Molecular Weight422.29 g/mol
Exact Mass420.99
IUPAC Name4-(4-chlorophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)OCc1ccccc1Cl
InChIInChI=1S/C19H13Cl2NO4S/c20-13-7-5-11(6-8-13)14-10-27-17(16(14)18(23)24)22-19(25)26-9-12-3-1-2-4-15(12)21/h1-8,10H,9H2,(H,22,25)(H,23,24)
InChIKeyQXQFETNJAKQKAJ-UHFFFAOYSA-N
XLogP6.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.29
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(4-chlorophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-bromophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(2-fluorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
CID 158714017
4-(4-chlorophenyl)-2-[[(2S)-3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid
CID 58295629
5-tert-butyl-4-(4-chlorophenyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid
CID 160879325
4-(4-chlorophenyl)-2-[1-(2-chlorophenyl)ethenylamino]thiophene-3-carboxylic acid
CID 89177651
4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
CID 23992898
ethyl 4-(4-chlorophenyl)-2-(ethoxycarbonylamino)thiophene-3-carboxylate
CID 1291533
4-(4-chlorophenyl)-2-(2-phenylethylcarbamoylamino)thiophene-3-carboxylic acid
CID 67224626
4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid
CID 58295534
4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid
CID 913955
2-[[(Z)-2-amino-3-(2-aminophenyl)prop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid
CID 58417695
2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluoropropanoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid
CID 67224639
4-(4-chlorophenyl)-2-[[hydroxy(phenyl)methyl]amino]thiophene-3-carboxylic acid
CID 155328025

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid (CID 59536083) is 4-(4-chlorophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)OCc1ccccc1Cl.
What is the InChIKey of 4-(4-chlorophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid?
The InChIKey is QXQFETNJAKQKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2NO4S/c20-13-7-5-11(6-8-13)14-10-27-17(16(14)18(23)24)22-19(25)26-9-12-3-1-2-4-15(12)21/h1-8,10H,9H2,(H,22,25)(H,23,24).
What are the key properties of 4-(4-chlorophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid has a molecular weight of 422.29 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 59536083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).