2-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)pyridin-1-ium-3,5-dicarbonitrile

C19H12ClN4O2S+ — CID 6961883

IUPAC2-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)pyridin-1-ium-3,5-dicarbonitrile
SMILESN#Cc1c(N)[nH+]c(SCC(=O)c2ccc(Cl)cc2)c(C#N)c1-c1ccco1
InChIInChI=1S/C19H11ClN4O2S/c20-12-5-3-11(4-6-12)15(25)10-27-19-14(9-22)17(16-2-1-7-26-16)13(8-21)18(23)24-19/h1-7H,10H2,(H2,23,24)/p+1
InChIKeyNMMXISCONYJVAK-UHFFFAOYSA-O
MW395.85 g/mol
LogP3.71
Rot. Bonds5

About 2-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)pyridin-1-ium-3,5-dicarbonitrile

2-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)pyridin-1-ium-3,5-dicarbonitrile (PubChem CID 6961883) has the molecular formula C19H12ClN4O2S+ and a molecular weight of 395.85 g/mol. Its IUPAC name is 2-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)pyridin-1-ium-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)pyridin-1-ium-3,5-dicarbonitrile
PubChem CID6961883
Molecular FormulaC19H12ClN4O2S+
Molecular Weight395.85 g/mol
Exact Mass395.04
IUPAC Name2-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)pyridin-1-ium-3,5-dicarbonitrile
SMILESN#Cc1c(N)[nH+]c(SCC(=O)c2ccc(Cl)cc2)c(C#N)c1-c1ccco1
InChIInChI=1S/C19H11ClN4O2S/c20-12-5-3-11(4-6-12)15(25)10-27-19-14(9-22)17(16-2-1-7-26-16)13(8-21)18(23)24-19/h1-7H,10H2,(H2,23,24)/p+1
InChIKeyNMMXISCONYJVAK-UHFFFAOYSA-O
XLogP3.71
TPSA117.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)pyridin-1-ium-3,5-dicarbonitrile with MolForge

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Related Compounds

2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridin-1-ium-3,5-dicarbonitrile
CID 7310372
2-amino-4-ethyl-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 6942584
2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 6935834
3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-ethyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile
CID 4747408
1-(4-chlorophenyl)-2-(furan-2-ylmethylsulfanyl)ethanone
CID 43412900
2-amino-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 4743021
(4S)-5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 1357736
2-amino-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
CID 1046975
1-(4-chlorophenyl)-2-[[4-ethenyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 45267545
1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16513651
4-[2-(furan-2-ylmethylsulfanyl)acetyl]benzonitrile
CID 43225023
1,2-diamino-4-(furan-2-yl)-6-oxopyridine-3,5-dicarbonitrile
CID 3454191

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)pyridin-1-ium-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)pyridin-1-ium-3,5-dicarbonitrile (CID 6961883) is 2-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)pyridin-1-ium-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)pyridin-1-ium-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)pyridin-1-ium-3,5-dicarbonitrile is N#Cc1c(N)[nH+]c(SCC(=O)c2ccc(Cl)cc2)c(C#N)c1-c1ccco1.
What is the InChIKey of 2-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)pyridin-1-ium-3,5-dicarbonitrile?
The InChIKey is NMMXISCONYJVAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H11ClN4O2S/c20-12-5-3-11(4-6-12)15(25)10-27-19-14(9-22)17(16-2-1-7-26-16)13(8-21)18(23)24-19/h1-7H,10H2,(H2,23,24)/p+1.
What are the key properties of 2-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)pyridin-1-ium-3,5-dicarbonitrile?
2-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)pyridin-1-ium-3,5-dicarbonitrile has a molecular weight of 395.85 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)pyridin-1-ium-3,5-dicarbonitrile is sourced from PubChem (CID 6961883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).