4-(4-chlorophenyl)-2-(quinoline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid

C41H25Cl2N5O6S2 — CID 160816371

IUPAC4-(4-chlorophenyl)-2-(quinoline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc2ccccc2n1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cnc2ccccc2n1
InChIInChI=1S/C21H13ClN2O3S.C20H12ClN3O3S/c22-14-8-5-12(6-9-14)15-11-28-20(18(15)21(26)27)24-19(25)17-10-7-13-3-1-2-4-16(13)23-17;21-12-7-5-11(6-8-12)13-10-28-19(17(13)20(26)27)24-18(25)16-9-22-14-3-1-2-4-15(14)23-16/h1-11H,(H,24,25)(H,26,27);1-10H,(H,24,25)(H,26,27)
InChIKeySEYPOKWXLDQBBE-UHFFFAOYSA-N
MW818.72 g/mol
LogP10.53
Rot. Bonds8

About 4-(4-chlorophenyl)-2-(quinoline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid

4-(4-chlorophenyl)-2-(quinoline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 160816371) has the molecular formula C41H25Cl2N5O6S2 and a molecular weight of 818.72 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(quinoline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(quinoline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid
PubChem CID160816371
Molecular FormulaC41H25Cl2N5O6S2
Molecular Weight818.72 g/mol
Exact Mass817.06
IUPAC Name4-(4-chlorophenyl)-2-(quinoline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc2ccccc2n1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cnc2ccccc2n1
InChIInChI=1S/C21H13ClN2O3S.C20H12ClN3O3S/c22-14-8-5-12(6-9-14)15-11-28-20(18(15)21(26)27)24-19(25)17-10-7-13-3-1-2-4-16(13)23-17;21-12-7-5-11(6-8-12)13-10-28-19(17(13)20(26)27)24-18(25)16-9-22-14-3-1-2-4-15(14)23-16/h1-11H,(H,24,25)(H,26,27);1-10H,(H,24,25)(H,26,27)
InChIKeySEYPOKWXLDQBBE-UHFFFAOYSA-N
XLogP10.53
TPSA171.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.72
LogP ≤ 510.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Chlorophenyl)-2-(quinoline-5-carbonylamino)thiophene-3-carboxylic acid
CID 168289863
4-(4-Chlorophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid
CID 168292120
4-(4-Chlorophenyl)-2-(quinoline-8-carbonylamino)thiophene-3-carboxylic acid
CID 168286472
4-(4-Chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid
CID 53379656
4-(2-Fluoro-4-methylphenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid
CID 53379755
4-(4-Chloro-2-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid
CID 53379756
4-(4-Chloro-3,5-difluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid
CID 53379757
Tert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate
CID 59536174
4-(4-Chlorophenyl)-2-[(6-chloropyridazine-3-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid
CID 159341763
4-(4-Chlorophenyl)-2-[(5-methylpyrazine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[[5-(trifluoromethyl)pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid
CID 161561792
4-(4-Chlorophenyl)-2-(quinoxaline-6-carbonylamino)thiophene-3-carboxylic acid
CID 53379655
4-(4-Chlorophenyl)-2-[(4-chloroquinoline-3-carbonyl)amino]thiophene-3-carboxylic acid
CID 53380728

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(quinoline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-(quinoline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid (CID 160816371) is 4-(4-chlorophenyl)-2-(quinoline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(quinoline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-(quinoline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc2ccccc2n1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cnc2ccccc2n1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(quinoline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is SEYPOKWXLDQBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2O3S.C20H12ClN3O3S/c22-14-8-5-12(6-9-14)15-11-28-20(18(15)21(26)27)24-19(25)17-10-7-13-3-1-2-4-16(13)23-17;21-12-7-5-11(6-8-12)13-10-28-19(17(13)20(26)27)24-18(25)16-9-22-14-3-1-2-4-15(14)23-16/h1-11H,(H,24,25)(H,26,27);1-10H,(H,24,25)(H,26,27).
What are the key properties of 4-(4-chlorophenyl)-2-(quinoline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-(quinoline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 818.72 g/mol, XLogP of 10.53, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(quinoline-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 160816371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).