6-cyclopropyl-4-(furan-2-yl)-2-phenacylsulfanylpyridine-3-carbonitrile

C21H16N2O2S — CID 571251

IUPAC6-cyclopropyl-4-(furan-2-yl)-2-phenacylsulfanylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccco2)cc(C2CC2)nc1SCC(=O)c1ccccc1
InChIInChI=1S/C21H16N2O2S/c22-12-17-16(20-7-4-10-25-20)11-18(14-8-9-14)23-21(17)26-13-19(24)15-5-2-1-3-6-15/h1-7,10-11,14H,8-9,13H2
InChIKeyZJQYOXOAEZZNCT-UHFFFAOYSA-N
MW360.44 g/mol
LogP5.07
Rot. Bonds6

About 6-cyclopropyl-4-(furan-2-yl)-2-phenacylsulfanylpyridine-3-carbonitrile

6-cyclopropyl-4-(furan-2-yl)-2-phenacylsulfanylpyridine-3-carbonitrile (PubChem CID 571251) has the molecular formula C21H16N2O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is 6-cyclopropyl-4-(furan-2-yl)-2-phenacylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-cyclopropyl-4-(furan-2-yl)-2-phenacylsulfanylpyridine-3-carbonitrile
PubChem CID571251
Molecular FormulaC21H16N2O2S
Molecular Weight360.44 g/mol
Exact Mass360.09
IUPAC Name6-cyclopropyl-4-(furan-2-yl)-2-phenacylsulfanylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccco2)cc(C2CC2)nc1SCC(=O)c1ccccc1
InChIInChI=1S/C21H16N2O2S/c22-12-17-16(20-7-4-10-25-20)11-18(14-8-9-14)23-21(17)26-13-19(24)15-5-2-1-3-6-15/h1-7,10-11,14H,8-9,13H2
InChIKeyZJQYOXOAEZZNCT-UHFFFAOYSA-N
XLogP5.07
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.44
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-4-(furan-2-yl)-2-phenacylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 6-cyclopropyl-4-(furan-2-yl)-2-phenacylsulfanylpyridine-3-carbonitrile (CID 571251) is 6-cyclopropyl-4-(furan-2-yl)-2-phenacylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 6-cyclopropyl-4-(furan-2-yl)-2-phenacylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 6-cyclopropyl-4-(furan-2-yl)-2-phenacylsulfanylpyridine-3-carbonitrile is N#Cc1c(-c2ccco2)cc(C2CC2)nc1SCC(=O)c1ccccc1.
What is the InChIKey of 6-cyclopropyl-4-(furan-2-yl)-2-phenacylsulfanylpyridine-3-carbonitrile?
The InChIKey is ZJQYOXOAEZZNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S/c22-12-17-16(20-7-4-10-25-20)11-18(14-8-9-14)23-21(17)26-13-19(24)15-5-2-1-3-6-15/h1-7,10-11,14H,8-9,13H2.
What are the key properties of 6-cyclopropyl-4-(furan-2-yl)-2-phenacylsulfanylpyridine-3-carbonitrile?
6-cyclopropyl-4-(furan-2-yl)-2-phenacylsulfanylpyridine-3-carbonitrile has a molecular weight of 360.44 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-4-(furan-2-yl)-2-phenacylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 571251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).