4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid

C35H23Br2FN4O7S2 — CID 159621330

IUPAC4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCOc1cccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)n1.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cccc(F)n1
InChIInChI=1S/C18H13BrN2O4S.C17H10BrFN2O3S/c1-25-14-4-2-3-13(20-14)16(22)21-17-15(18(23)24)12(9-26-17)10-5-7-11(19)8-6-10;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/h2-9H,1H3,(H,21,22)(H,23,24);1-8H,(H,21,22)(H,23,24)
InChIKeyMNXQHWCKFDBGAX-UHFFFAOYSA-N
MW854.53 g/mol
LogP9.19
Rot. Bonds9

About 4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid

4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 159621330) has the molecular formula C35H23Br2FN4O7S2 and a molecular weight of 854.53 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methoxypyridine-2-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-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID159621330
Molecular FormulaC35H23Br2FN4O7S2
Molecular Weight854.53 g/mol
Exact Mass851.94
IUPAC Name4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCOc1cccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)n1.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cccc(F)n1
InChIInChI=1S/C18H13BrN2O4S.C17H10BrFN2O3S/c1-25-14-4-2-3-13(20-14)16(22)21-17-15(18(23)24)12(9-26-17)10-5-7-11(19)8-6-10;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/h2-9H,1H3,(H,21,22)(H,23,24);1-8H,(H,21,22)(H,23,24)
InChIKeyMNXQHWCKFDBGAX-UHFFFAOYSA-N
XLogP9.19
TPSA167.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.53
LogP ≤ 59.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid with MolForge

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Related Compounds

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-[(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
2-(4-Bromophenyl)-4-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 58191629
4-(4-Bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 58295491
4-(4-Bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;ethane
CID 143954518
2-(4-Bromophenyl)-4-[(2,6-dimethylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-bromophenyl)-4-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;methane
CID 158491106
4-(4-Bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid
CID 158616690
Ethyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]thiophene-3-carboxylate
CID 3357671
Methyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]thiophene-3-carboxylate
CID 4088675
Methyl 4-(4-bromophenyl)-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4516643

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-methoxypyridine-2-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-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 159621330) is 4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methoxypyridine-2-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-methoxypyridine-2-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-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid is COc1cccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)n1.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-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is MNXQHWCKFDBGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O4S.C17H10BrFN2O3S/c1-25-14-4-2-3-13(20-14)16(22)21-17-15(18(23)24)12(9-26-17)10-5-7-11(19)8-6-10;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/h2-9H,1H3,(H,21,22)(H,23,24);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-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
4-(4-bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 854.53 g/mol, XLogP of 9.19, 9 rotatable bonds, 4 hydrogen bond donors, and 9 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-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 159621330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).