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

C37H29Br2FN4O6S2 — CID 158491106

IUPAC2-(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
SMILESC.Cc1cc(C(=O)Nc2csc(-c3ccc(Br)cc3)c2C(=O)O)cc(C)n1.O=C(Nc1csc(-c2ccc(Br)cc2)c1C(=O)O)c1cccc(F)n1
InChIInChI=1S/C19H15BrN2O3S.C17H10BrFN2O3S.CH4/c1-10-7-13(8-11(2)21-10)18(23)22-15-9-26-17(16(15)19(24)25)12-3-5-14(20)6-4-12;18-10-6-4-9(5-7-10)15-14(17(23)24)12(8-25-15)21-16(22)11-2-1-3-13(19)20-11;/h3-9H,1-2H3,(H,22,23)(H,24,25);1-8H,(H,21,22)(H,23,24);1H4
InChIKeyHISAUTAJJSMAAO-UHFFFAOYSA-N
MW868.60 g/mol
LogP10.44
Rot. Bonds8

About 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

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 (PubChem CID 158491106) has the molecular formula C37H29Br2FN4O6S2 and a molecular weight of 868.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID158491106
Molecular FormulaC37H29Br2FN4O6S2
Molecular Weight868.60 g/mol
Exact Mass865.99
IUPAC Name2-(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
SMILESC.Cc1cc(C(=O)Nc2csc(-c3ccc(Br)cc3)c2C(=O)O)cc(C)n1.O=C(Nc1csc(-c2ccc(Br)cc2)c1C(=O)O)c1cccc(F)n1
InChIInChI=1S/C19H15BrN2O3S.C17H10BrFN2O3S.CH4/c1-10-7-13(8-11(2)21-10)18(23)22-15-9-26-17(16(15)19(24)25)12-3-5-14(20)6-4-12;18-10-6-4-9(5-7-10)15-14(17(23)24)12(8-25-15)21-16(22)11-2-1-3-13(19)20-11;/h3-9H,1-2H3,(H,22,23)(H,24,25);1-8H,(H,21,22)(H,23,24);1H4
InChIKeyHISAUTAJJSMAAO-UHFFFAOYSA-N
XLogP10.44
TPSA158.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.60
LogP ≤ 510.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.Cc1cc(C(=O)Nc2csc(-c3ccc(Br)cc3)c2C(=O)O)cc(C)n1.O=C(Nc1csc(-c2ccc(Br)cc2)c1C(=O)O)c1cccc(F)n1.
What is the InChIKey of 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?
The InChIKey is HISAUTAJJSMAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O3S.C17H10BrFN2O3S.CH4/c1-10-7-13(8-11(2)21-10)18(23)22-15-9-26-17(16(15)19(24)25)12-3-5-14(20)6-4-12;18-10-6-4-9(5-7-10)15-14(17(23)24)12(8-25-15)21-16(22)11-2-1-3-13(19)20-11;/h3-9H,1-2H3,(H,22,23)(H,24,25);1-8H,(H,21,22)(H,23,24);1H4.
What are the key properties of 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?
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 has a molecular weight of 868.60 g/mol, XLogP of 10.44, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158491106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).