2-bromo-4-(furan-2-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]pyridine-3-carbonitrile

C14H9BrN2OS — CID 143568655

IUPAC2-bromo-4-(furan-2-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]pyridine-3-carbonitrile
SMILESC=C/C=C(\S)c1cc(-c2ccco2)c(C#N)c(Br)n1
InChIInChI=1S/C14H9BrN2OS/c1-2-4-13(19)11-7-9(12-5-3-6-18-12)10(8-16)14(15)17-11/h2-7,19H,1H2/b13-4-
InChIKeyZIXWBHVQEJTEHL-PQMHYQBVSA-N
MW333.21 g/mol
LogP4.43
Rot. Bonds3

About 2-bromo-4-(furan-2-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]pyridine-3-carbonitrile

2-bromo-4-(furan-2-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]pyridine-3-carbonitrile (PubChem CID 143568655) has the molecular formula C14H9BrN2OS and a molecular weight of 333.21 g/mol. Its IUPAC name is 2-bromo-4-(furan-2-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-bromo-4-(furan-2-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]pyridine-3-carbonitrile
PubChem CID143568655
Molecular FormulaC14H9BrN2OS
Molecular Weight333.21 g/mol
Exact Mass331.96
IUPAC Name2-bromo-4-(furan-2-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]pyridine-3-carbonitrile
SMILESC=C/C=C(\S)c1cc(-c2ccco2)c(C#N)c(Br)n1
InChIInChI=1S/C14H9BrN2OS/c1-2-4-13(19)11-7-9(12-5-3-6-18-12)10(8-16)14(15)17-11/h2-7,19H,1H2/b13-4-
InChIKeyZIXWBHVQEJTEHL-PQMHYQBVSA-N
XLogP4.43
TPSA49.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyanophenoxy)-4-(furan-2-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]pyridine-3-carbonitrile
CID 143568670
5-cyano-4-(furan-2-yl)-6-methylpyridine-2-carboxamide
CID 134085841
4-(furan-2-yl)-2-methyl-6-(pyrrolidine-1-carbonyl)pyridine-3-carbonitrile
CID 134085846
5-cyano-N-cyclopropyl-4-(furan-2-yl)-6-methylpyridine-2-carboxamide
CID 134085835
6-(4-bromophenyl)-4-(furan-2-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 14434143
2-amino-4-(furan-2-yl)furan-3-carbonitrile
CID 22145328
1-(3-fluorophenyl)-3-(furan-2-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3903327
3-bromo-4-(furan-2-yl)pyridine-2-carbonitrile
CID 130138674
2-amino-6-(2,4-dimethylphenyl)-4-(furan-2-yl)pyridine-3-carbonitrile
CID 3480329
2-fluoro-6-(furan-2-yl)benzonitrile
CID 114898559
2-piperidin-1-yl-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 142908441
4-bromo-5-(furan-2-yl)-2-methyl-1-prop-2-enylpyrrole-3-carbonitrile
CID 91672962

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(furan-2-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]pyridine-3-carbonitrile?
The IUPAC name of 2-bromo-4-(furan-2-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]pyridine-3-carbonitrile (CID 143568655) is 2-bromo-4-(furan-2-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-bromo-4-(furan-2-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-bromo-4-(furan-2-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]pyridine-3-carbonitrile is C=C/C=C(\S)c1cc(-c2ccco2)c(C#N)c(Br)n1.
What is the InChIKey of 2-bromo-4-(furan-2-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]pyridine-3-carbonitrile?
The InChIKey is ZIXWBHVQEJTEHL-PQMHYQBVSA-N. The full InChI is InChI=1S/C14H9BrN2OS/c1-2-4-13(19)11-7-9(12-5-3-6-18-12)10(8-16)14(15)17-11/h2-7,19H,1H2/b13-4-.
What are the key properties of 2-bromo-4-(furan-2-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]pyridine-3-carbonitrile?
2-bromo-4-(furan-2-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]pyridine-3-carbonitrile has a molecular weight of 333.21 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(furan-2-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]pyridine-3-carbonitrile is sourced from PubChem (CID 143568655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).