1-(2-cyano-3-ethylsulfanylphenyl)pyrrole-2-carbonitrile

C14H11N3S — CID 114650795

IUPAC1-(2-cyano-3-ethylsulfanylphenyl)pyrrole-2-carbonitrile
SMILESCCSc1cccc(-n2cccc2C#N)c1C#N
InChIInChI=1S/C14H11N3S/c1-2-18-14-7-3-6-13(12(14)10-16)17-8-4-5-11(17)9-15/h3-8H,2H2,1H3
InChIKeyWUKSPKBAAPOMCX-UHFFFAOYSA-N
MW253.33 g/mol
LogP3.33
Rot. Bonds3

About 1-(2-cyano-3-ethylsulfanylphenyl)pyrrole-2-carbonitrile

1-(2-cyano-3-ethylsulfanylphenyl)pyrrole-2-carbonitrile (PubChem CID 114650795) has the molecular formula C14H11N3S and a molecular weight of 253.33 g/mol. Its IUPAC name is 1-(2-cyano-3-ethylsulfanylphenyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(2-cyano-3-ethylsulfanylphenyl)pyrrole-2-carbonitrile
PubChem CID114650795
Molecular FormulaC14H11N3S
Molecular Weight253.33 g/mol
Exact Mass253.07
IUPAC Name1-(2-cyano-3-ethylsulfanylphenyl)pyrrole-2-carbonitrile
SMILESCCSc1cccc(-n2cccc2C#N)c1C#N
InChIInChI=1S/C14H11N3S/c1-2-18-14-7-3-6-13(12(14)10-16)17-8-4-5-11(17)9-15/h3-8H,2H2,1H3
InChIKeyWUKSPKBAAPOMCX-UHFFFAOYSA-N
XLogP3.33
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethylsulfanyl-6-(3,4,5-trimethylpiperazin-1-yl)benzonitrile
CID 114536901
2-(3,6-dihydro-2H-pyridin-1-yl)-6-ethylsulfanylbenzonitrile
CID 114409996
2-ethylsulfanyl-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile
CID 104977615
1-(2,3-dichlorophenyl)pyrrole-2-carbonitrile
CID 95564348
2-ethylsulfanyl-6-(2-methylbutan-2-yloxy)benzonitrile
CID 113385649
2-ethylsulfanyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile
CID 102883409
2-ethylsulfanyl-6-(6-fluoro-2,3-dihydroindol-1-yl)benzonitrile
CID 103495528
2-ethylsulfanyl-6-[2-(hydroxymethyl)azepan-1-yl]benzonitrile
CID 116634724
2-[3-aminopropyl(methyl)amino]-6-ethylsulfanylbenzonitrile
CID 113386029
methyl 2-cyano-3-ethylsulfanylbenzoate
CID 91876242
2-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)amino]benzonitrile
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2-ethylsulfanyl-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 106105144

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-3-ethylsulfanylphenyl)pyrrole-2-carbonitrile?
The IUPAC name of 1-(2-cyano-3-ethylsulfanylphenyl)pyrrole-2-carbonitrile (CID 114650795) is 1-(2-cyano-3-ethylsulfanylphenyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-(2-cyano-3-ethylsulfanylphenyl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-(2-cyano-3-ethylsulfanylphenyl)pyrrole-2-carbonitrile is CCSc1cccc(-n2cccc2C#N)c1C#N.
What is the InChIKey of 1-(2-cyano-3-ethylsulfanylphenyl)pyrrole-2-carbonitrile?
The InChIKey is WUKSPKBAAPOMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3S/c1-2-18-14-7-3-6-13(12(14)10-16)17-8-4-5-11(17)9-15/h3-8H,2H2,1H3.
What are the key properties of 1-(2-cyano-3-ethylsulfanylphenyl)pyrrole-2-carbonitrile?
1-(2-cyano-3-ethylsulfanylphenyl)pyrrole-2-carbonitrile has a molecular weight of 253.33 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-3-ethylsulfanylphenyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 114650795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).