4-(4-bromophenyl)-2-[(2,6-dimethylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-4-carbonyl)amino]thiophene-3-carboxylic acid

C54H39Br3FN6O9S3+ — CID 157219774

IUPAC4-(4-bromophenyl)-2-[(2,6-dimethylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-4-carbonyl)amino]thiophene-3-carboxylic acid
SMILESC[n+]1ccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)cc1.Cc1cc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)cc(C)n1.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cccc(F)n1
InChIInChI=1S/C19H15BrN2O3S.C18H13BrN2O3S.C17H10BrFN2O3S/c1-10-7-13(8-11(2)21-10)17(23)22-18-16(19(24)25)15(9-26-18)12-3-5-14(20)6-4-12;1-21-8-6-12(7-9-21)16(22)20-17-15(18(23)24)14(10-25-17)11-2-4-13(19)5-3-11;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/h3-9H,1-2H3,(H,22,23)(H,24,25);2-10H,1H3,(H-,20,22,23,24);1-8H,(H,21,22)(H,23,24)/p+1
InChIKeyASVNSXLUFMMKSH-UHFFFAOYSA-O
MW1270.85 g/mol
LogP13.75
Rot. Bonds12

About 4-(4-bromophenyl)-2-[(2,6-dimethylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-4-carbonyl)amino]thiophene-3-carboxylic acid

4-(4-bromophenyl)-2-[(2,6-dimethylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-4-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 157219774) has the molecular formula C54H39Br3FN6O9S3+ and a molecular weight of 1270.85 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[(2,6-dimethylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-4-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[(2,6-dimethylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-4-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID157219774
Molecular FormulaC54H39Br3FN6O9S3+
Molecular Weight1270.85 g/mol
Exact Mass1266.95
IUPAC Name4-(4-bromophenyl)-2-[(2,6-dimethylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-4-carbonyl)amino]thiophene-3-carboxylic acid
SMILESC[n+]1ccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)cc1.Cc1cc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)cc(C)n1.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cccc(F)n1
InChIInChI=1S/C19H15BrN2O3S.C18H13BrN2O3S.C17H10BrFN2O3S/c1-10-7-13(8-11(2)21-10)17(23)22-18-16(19(24)25)15(9-26-18)12-3-5-14(20)6-4-12;1-21-8-6-12(7-9-21)16(22)20-17-15(18(23)24)14(10-25-17)11-2-4-13(19)5-3-11;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/h3-9H,1-2H3,(H,22,23)(H,24,25);2-10H,1H3,(H-,20,22,23,24);1-8H,(H,21,22)(H,23,24)/p+1
InChIKeyASVNSXLUFMMKSH-UHFFFAOYSA-O
XLogP13.75
TPSA228.86 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001270.85
LogP ≤ 513.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(4-bromophenyl)-2-[(2,6-dimethylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-4-carbonyl)amino]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

2-[(3-fluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 25225584
methyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]thiophene-3-carboxylate
CID 4088675
2-[(4-bromobenzoyl)amino]-4-(3,5-dichlorophenyl)thiophene-3-carboxylic acid
CID 25225371
4-(4-bromophenyl)-2-[[3-fluoro-4-(methyliminomethyl)benzoyl]amino]thiophene-3-carboxylic acid
CID 123467107
4-(3-chlorophenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 71000646
2-[(4-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid
CID 829695
4-(4-bromophenyl)-2-[(4-iodobenzoyl)amino]thiophene-3-carboxylic acid;ethyl 2-[(4-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 87548490
2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 1037842
4-(4-bromophenyl)-2-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87308439
2-[(4-chlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid
CID 25225963
methyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 3653251
4-(4-ethylphenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 28859866

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[(2,6-dimethylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-4-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-bromophenyl)-2-[(2,6-dimethylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-4-carbonyl)amino]thiophene-3-carboxylic acid (CID 157219774) is 4-(4-bromophenyl)-2-[(2,6-dimethylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-4-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)-2-[(2,6-dimethylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-4-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)-2-[(2,6-dimethylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-4-carbonyl)amino]thiophene-3-carboxylic acid is C[n+]1ccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)cc1.Cc1cc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)cc(C)n1.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cccc(F)n1.
What is the InChIKey of 4-(4-bromophenyl)-2-[(2,6-dimethylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-4-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is ASVNSXLUFMMKSH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H15BrN2O3S.C18H13BrN2O3S.C17H10BrFN2O3S/c1-10-7-13(8-11(2)21-10)17(23)22-18-16(19(24)25)15(9-26-18)12-3-5-14(20)6-4-12;1-21-8-6-12(7-9-21)16(22)20-17-15(18(23)24)14(10-25-17)11-2-4-13(19)5-3-11;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/h3-9H,1-2H3,(H,22,23)(H,24,25);2-10H,1H3,(H-,20,22,23,24);1-8H,(H,21,22)(H,23,24)/p+1.
What are the key properties of 4-(4-bromophenyl)-2-[(2,6-dimethylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-4-carbonyl)amino]thiophene-3-carboxylic acid?
4-(4-bromophenyl)-2-[(2,6-dimethylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-4-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 1270.85 g/mol, XLogP of 13.75, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[(2,6-dimethylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(1-methylpyridin-1-ium-4-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 157219774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).