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

C34H19Cl3F3N5O6S2 — CID 159341763

IUPAC4-(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
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc(C(F)(F)F)nc1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc(Cl)nn1
InChIInChI=1S/C18H10ClF3N2O3S.C16H9Cl2N3O3S/c19-11-4-1-9(2-5-11)12-8-28-16(14(12)17(26)27)24-15(25)10-3-6-13(23-7-10)18(20,21)22;17-9-3-1-8(2-4-9)10-7-25-15(13(10)16(23)24)19-14(22)11-5-6-12(18)21-20-11/h1-8H,(H,24,25)(H,26,27);1-7H,(H,19,22)(H,23,24)
InChIKeyLGFOIKKHQLLSOZ-UHFFFAOYSA-N
MW821.04 g/mol
LogP9.90
Rot. Bonds8

About 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

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 (PubChem CID 159341763) has the molecular formula C34H19Cl3F3N5O6S2 and a molecular weight of 821.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID159341763
Molecular FormulaC34H19Cl3F3N5O6S2
Molecular Weight821.04 g/mol
Exact Mass818.98
IUPAC Name4-(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
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc(C(F)(F)F)nc1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc(Cl)nn1
InChIInChI=1S/C18H10ClF3N2O3S.C16H9Cl2N3O3S/c19-11-4-1-9(2-5-11)12-8-28-16(14(12)17(26)27)24-15(25)10-3-6-13(23-7-10)18(20,21)22;17-9-3-1-8(2-4-9)10-7-25-15(13(10)16(23)24)19-14(22)11-5-6-12(18)21-20-11/h1-8H,(H,24,25)(H,26,27);1-7H,(H,19,22)(H,23,24)
InChIKeyLGFOIKKHQLLSOZ-UHFFFAOYSA-N
XLogP9.90
TPSA171.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.04
LogP ≤ 59.90
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-Chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid
CID 53379656
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
2-(4-Chlorophenyl)-4-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 58191273
4-(4-Chlorophenyl)-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid
CID 58295596
4-(4-Chlorophenyl)-2-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 59535951
4-(4-Chlorophenyl)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-3-carboxylic acid
CID 67225231
4-(4-Chlorophenyl)-2-[(4-fluoro-6-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 89457965
4-(4-Chlorophenyl)-2-[(4,6-difluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 89458087
4-(4-Chlorophenyl)-2-[[6-(fluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid
CID 89805783
4-(4-Bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid
CID 159830270
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc(C(F)(F)F)nc1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc(Cl)nn1.
What is the InChIKey of 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?
The InChIKey is LGFOIKKHQLLSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF3N2O3S.C16H9Cl2N3O3S/c19-11-4-1-9(2-5-11)12-8-28-16(14(12)17(26)27)24-15(25)10-3-6-13(23-7-10)18(20,21)22;17-9-3-1-8(2-4-9)10-7-25-15(13(10)16(23)24)19-14(22)11-5-6-12(18)21-20-11/h1-8H,(H,24,25)(H,26,27);1-7H,(H,19,22)(H,23,24).
What are the key properties of 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?
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 has a molecular weight of 821.04 g/mol, XLogP of 9.90, 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-[(6-chloropyridazine-3-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 159341763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).