4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylic acid

C34H22Br2N4O6S2 — CID 158798585

IUPAC4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cccnc1.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1ccncc1
InChIInChI=1S/2C17H11BrN2O3S/c18-12-3-1-10(2-4-12)13-9-24-16(14(13)17(22)23)20-15(21)11-5-7-19-8-6-11;18-12-5-3-10(4-6-12)13-9-24-16(14(13)17(22)23)20-15(21)11-2-1-7-19-8-11/h2*1-9H,(H,20,21)(H,22,23)
InChIKeyITEKIONJIJZUTF-UHFFFAOYSA-N
MW806.51 g/mol
LogP9.05
Rot. Bonds8

About 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylic acid

4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 158798585) has the molecular formula C34H22Br2N4O6S2 and a molecular weight of 806.51 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylic acid
PubChem CID158798585
Molecular FormulaC34H22Br2N4O6S2
Molecular Weight806.51 g/mol
Exact Mass803.93
IUPAC Name4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cccnc1.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1ccncc1
InChIInChI=1S/2C17H11BrN2O3S/c18-12-3-1-10(2-4-12)13-9-24-16(14(13)17(22)23)20-15(21)11-5-7-19-8-6-11;18-12-5-3-10(4-6-12)13-9-24-16(14(13)17(22)23)20-15(21)11-2-1-7-19-8-11/h2*1-9H,(H,20,21)(H,22,23)
InChIKeyITEKIONJIJZUTF-UHFFFAOYSA-N
XLogP9.05
TPSA158.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.51
LogP ≤ 59.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(6-Bromo-3-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
CID 46184847
4-(4-Bromophenyl)-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid
CID 58295381
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-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid
CID 159830270
Methyl 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
CID 1222708
4-(4-Fluorophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid
CID 22300740
Ethyl 4-(4-bromophenyl)-2-(4-pyridylcarbonylamino)thiophene-3-carboxylate
CID 1293990
Propyl 4-(3-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
CID 1757222
3-(4-bromophenyl)-4-hydroxy-5-pyridin-3-yl-7H-thieno[2,3-b]pyridin-6-one
CID 54747287
2-(4-Bromophenyl)-4-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid
CID 58191184
2-(4-Bromophenyl)-4-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid
CID 58191188
2-(4-Bromophenyl)-4-[(1-methylpyridin-1-ium-3-carbonyl)amino]thiophene-3-carboxylic acid
CID 58191210

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylic acid (CID 158798585) is 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1cccnc1.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1ccncc1.
What is the InChIKey of 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is ITEKIONJIJZUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H11BrN2O3S/c18-12-3-1-10(2-4-12)13-9-24-16(14(13)17(22)23)20-15(21)11-5-7-19-8-6-11;18-12-5-3-10(4-6-12)13-9-24-16(14(13)17(22)23)20-15(21)11-2-1-7-19-8-11/h2*1-9H,(H,20,21)(H,22,23).
What are the key properties of 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylic acid?
4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 806.51 g/mol, XLogP of 9.05, 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-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 158798585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).