2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridin-1-ium-3,5-dicarbonitrile

C19H12FN4OS2+ — CID 7310372

IUPAC2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridin-1-ium-3,5-dicarbonitrile
SMILESN#Cc1c(N)[nH+]c(SCC(=O)c2ccc(F)cc2)c(C#N)c1-c1cccs1
InChIInChI=1S/C19H11FN4OS2/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
InChIKeyMIXBEEOUMYJZBN-UHFFFAOYSA-O
MW395.46 g/mol
LogP3.67
Rot. Bonds5

About 2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridin-1-ium-3,5-dicarbonitrile

2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridin-1-ium-3,5-dicarbonitrile (PubChem CID 7310372) has the molecular formula C19H12FN4OS2+ and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridin-1-ium-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridin-1-ium-3,5-dicarbonitrile
PubChem CID7310372
Molecular FormulaC19H12FN4OS2+
Molecular Weight395.46 g/mol
Exact Mass395.04
IUPAC Name2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridin-1-ium-3,5-dicarbonitrile
SMILESN#Cc1c(N)[nH+]c(SCC(=O)c2ccc(F)cc2)c(C#N)c1-c1cccs1
InChIInChI=1S/C19H11FN4OS2/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
InChIKeyMIXBEEOUMYJZBN-UHFFFAOYSA-O
XLogP3.67
TPSA104.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridin-1-ium-3,5-dicarbonitrile with MolForge

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Related Compounds

2-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)pyridin-1-ium-3,5-dicarbonitrile
CID 6961883
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
ethyl (4S)-6-amino-2-[(6-amino-3,5-dicyano-4-thiophen-2-ylpyridin-1-ium-2-yl)sulfanylmethyl]-5-cyano-4-phenyl-4H-pyran-3-carboxylate
CID 7034350
2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridin-1-ium-3-carbonitrile
CID 5199127
2-amino-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 4743021
2-amino-6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridine-3,5-dicarbonitrile
CID 2216883
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2268945
4-[2-(4-fluorophenyl)sulfanylacetyl]benzonitrile
CID 43225044
1-(4-fluorophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1192946
2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-hydroxyphenyl)pyridine-3,5-dicarbonitrile
CID 58739970
2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 6984680

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridin-1-ium-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridin-1-ium-3,5-dicarbonitrile (CID 7310372) is 2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridin-1-ium-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridin-1-ium-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridin-1-ium-3,5-dicarbonitrile is N#Cc1c(N)[nH+]c(SCC(=O)c2ccc(F)cc2)c(C#N)c1-c1cccs1.
What is the InChIKey of 2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridin-1-ium-3,5-dicarbonitrile?
The InChIKey is MIXBEEOUMYJZBN-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H11FN4OS2/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-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridin-1-ium-3,5-dicarbonitrile?
2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridin-1-ium-3,5-dicarbonitrile has a molecular weight of 395.46 g/mol, XLogP of 3.67, 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-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridin-1-ium-3,5-dicarbonitrile is sourced from PubChem (CID 7310372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).