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

C35H20Br2F4N4O6S2 — CID 159830270

IUPAC4-(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
SMILESO=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1ccc(C(F)(F)F)nc1.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cccc(F)n1
InChIInChI=1S/C18H10BrF3N2O3S.C17H10BrFN2O3S/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;18-10-6-4-9(5-7-10)11-8-25-16(14(11)17(23)24)21-15(22)12-2-1-3-13(19)20-12/h1-8H,(H,24,25)(H,26,27);1-8H,(H,21,22)(H,23,24)
InChIKeyNNJHZNIHODOAAY-UHFFFAOYSA-N
MW892.50 g/mol
LogP10.20
Rot. Bonds8

About 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

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 (PubChem CID 159830270) has the molecular formula C35H20Br2F4N4O6S2 and a molecular weight of 892.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID159830270
Molecular FormulaC35H20Br2F4N4O6S2
Molecular Weight892.50 g/mol
Exact Mass889.91
IUPAC Name4-(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
SMILESO=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1ccc(C(F)(F)F)nc1.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cccc(F)n1
InChIInChI=1S/C18H10BrF3N2O3S.C17H10BrFN2O3S/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;18-10-6-4-9(5-7-10)11-8-25-16(14(11)17(23)24)21-15(22)12-2-1-3-13(19)20-12/h1-8H,(H,24,25)(H,26,27);1-8H,(H,21,22)(H,23,24)
InChIKeyNNJHZNIHODOAAY-UHFFFAOYSA-N
XLogP10.20
TPSA158.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.50
LogP ≤ 510.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(4-Bromophenyl)-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid
CID 51033580
4-(4-Bromophenyl)-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid
CID 58295381
4-(4-Bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 58295525
4-(4-Bromophenyl)-2-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 59535979
4-(4-bromophenyl)-2-[[3-fluoro-6-[(2Z,4Z)-hexa-2,4-dien-2-yl]pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid
CID 88227450
4-(4-Bromophenyl)-2-[[3-fluoro-4-[(6-fluoropyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid
CID 140214470
4-(4-Bromophenyl)-2-[[6-(fluoromethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid
CID 141266571
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
Methyl 4-(4-fluorophenyl)-2-[[6-[[4-(4-fluorophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate
CID 3517235
Ethyl 2-[[6-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 5081129
4-(4-Bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid
CID 58295459
4-(4-Bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid
CID 58295554

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1ccc(C(F)(F)F)nc1.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cccc(F)n1.
What is the InChIKey of 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?
The InChIKey is NNJHZNIHODOAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrF3N2O3S.C17H10BrFN2O3S/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;18-10-6-4-9(5-7-10)11-8-25-16(14(11)17(23)24)21-15(22)12-2-1-3-13(19)20-12/h1-8H,(H,24,25)(H,26,27);1-8H,(H,21,22)(H,23,24).
What are the key properties of 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?
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 has a molecular weight of 892.50 g/mol, XLogP of 10.20, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159830270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).