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

C21H13N3O2S — CID 143568670

IUPAC2-(4-cyanophenoxy)-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(Oc2ccc(C#N)cc2)n1
InChIInChI=1S/C21H13N3O2S/c1-2-4-20(27)18-11-16(19-5-3-10-25-19)17(13-23)21(24-18)26-15-8-6-14(12-22)7-9-15/h2-11,27H,1H2/b20-4-
InChIKeyWLYPTZYPNJEKPC-YQLNASGTSA-N
MW371.42 g/mol
LogP5.33
Rot. Bonds5

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

2-(4-cyanophenoxy)-4-(furan-2-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]pyridine-3-carbonitrile (PubChem CID 143568670) has the molecular formula C21H13N3O2S and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)-4-(furan-2-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(4-cyanophenoxy)-4-(furan-2-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]pyridine-3-carbonitrile
PubChem CID143568670
Molecular FormulaC21H13N3O2S
Molecular Weight371.42 g/mol
Exact Mass371.07
IUPAC Name2-(4-cyanophenoxy)-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(Oc2ccc(C#N)cc2)n1
InChIInChI=1S/C21H13N3O2S/c1-2-4-20(27)18-11-16(19-5-3-10-25-19)17(13-23)21(24-18)26-15-8-6-14(12-22)7-9-15/h2-11,27H,1H2/b20-4-
InChIKeyWLYPTZYPNJEKPC-YQLNASGTSA-N
XLogP5.33
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.42
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-(furan-2-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]pyridine-3-carbonitrile
CID 143568655
4-[2-(furan-2-yl)phenoxy]benzonitrile
CID 168525428
5-cyano-4-(furan-2-yl)-6-methylpyridine-2-carboxamide
CID 134085841
4-[4-[3-cyano-6-(furan-2-yl)-2-methoxy-4-pyridinyl]phenyl]-6-(furan-2-yl)-2-methoxypyridine-3-carbonitrile
CID 14950543
4-[4-(furan-2-yl)-6-phenyl-2-pyridinyl]benzonitrile
CID 122366103
5-amino-1-(4-bromophenoxy)-7-(furan-2-yl)-4-oxo-3-phenylphthalazine-6-carbonitrile
CID 15856763
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
1-(3-fluorophenyl)-3-(furan-2-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3903327
2-amino-4-(furan-2-yl)furan-3-carbonitrile
CID 22145328
[4-(4-cyanophenoxy)-2-ethenylphenyl]boronic acid
CID 158588460
4-[[3-cyano-4-(furan-2-yl)-6-methyl-2-pyridinyl]oxymethyl]benzoate
CID 59144022

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)-4-(furan-2-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]pyridine-3-carbonitrile?
The IUPAC name of 2-(4-cyanophenoxy)-4-(furan-2-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]pyridine-3-carbonitrile (CID 143568670) is 2-(4-cyanophenoxy)-4-(furan-2-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(4-cyanophenoxy)-4-(furan-2-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-(4-cyanophenoxy)-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(Oc2ccc(C#N)cc2)n1.
What is the InChIKey of 2-(4-cyanophenoxy)-4-(furan-2-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]pyridine-3-carbonitrile?
The InChIKey is WLYPTZYPNJEKPC-YQLNASGTSA-N. The full InChI is InChI=1S/C21H13N3O2S/c1-2-4-20(27)18-11-16(19-5-3-10-25-19)17(13-23)21(24-18)26-15-8-6-14(12-22)7-9-15/h2-11,27H,1H2/b20-4-.
What are the key properties of 2-(4-cyanophenoxy)-4-(furan-2-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]pyridine-3-carbonitrile?
2-(4-cyanophenoxy)-4-(furan-2-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]pyridine-3-carbonitrile has a molecular weight of 371.42 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)-4-(furan-2-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]pyridine-3-carbonitrile is sourced from PubChem (CID 143568670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).