2-amino-4-cyclohex-3-en-1-yl-6-phenacylsulfanylpyridine-3,5-dicarbonitrile

C21H18N4OS — CID 4550693

IUPAC2-amino-4-cyclohex-3-en-1-yl-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCC(=O)c2ccccc2)c(C#N)c1C1CC=CCC1
InChIInChI=1S/C21H18N4OS/c22-11-16-19(15-9-5-2-6-10-15)17(12-23)21(25-20(16)24)27-13-18(26)14-7-3-1-4-8-14/h1-5,7-8,15H,6,9-10,13H2,(H2,24,25)
InChIKeyVTCGRQIFLANXHW-UHFFFAOYSA-N
MW374.47 g/mol
LogP4.21
Rot. Bonds5

About 2-amino-4-cyclohex-3-en-1-yl-6-phenacylsulfanylpyridine-3,5-dicarbonitrile

2-amino-4-cyclohex-3-en-1-yl-6-phenacylsulfanylpyridine-3,5-dicarbonitrile (PubChem CID 4550693) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-amino-4-cyclohex-3-en-1-yl-6-phenacylsulfanylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-cyclohex-3-en-1-yl-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
PubChem CID4550693
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC Name2-amino-4-cyclohex-3-en-1-yl-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCC(=O)c2ccccc2)c(C#N)c1C1CC=CCC1
InChIInChI=1S/C21H18N4OS/c22-11-16-19(15-9-5-2-6-10-15)17(12-23)21(25-20(16)24)27-13-18(26)14-7-3-1-4-8-14/h1-5,7-8,15H,6,9-10,13H2,(H2,24,25)
InChIKeyVTCGRQIFLANXHW-UHFFFAOYSA-N
XLogP4.21
TPSA103.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-cyclohex-3-en-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 1121582
2-amino-4-ethyl-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
CID 780926
2-amino-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
CID 1046975
methyl 2-[(3-cyano-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate
CID 2881101
2-amino-6-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile
CID 58740095
3-[(6-amino-3,5-dicyano-4-cyclohexyl-2-pyridinyl)sulfanylmethyl]benzamide
CID 24808575
2-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
CID 19057984
2-amino-4-cyclopropyl-6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 19057980
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-cyclohexylacetamide
CID 125117782
2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)pyridine-3,5-dicarbonitrile
CID 58739776
2-amino-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile
CID 58739635
2-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 19057978

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-cyclohex-3-en-1-yl-6-phenacylsulfanylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-cyclohex-3-en-1-yl-6-phenacylsulfanylpyridine-3,5-dicarbonitrile (CID 4550693) is 2-amino-4-cyclohex-3-en-1-yl-6-phenacylsulfanylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-cyclohex-3-en-1-yl-6-phenacylsulfanylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-cyclohex-3-en-1-yl-6-phenacylsulfanylpyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SCC(=O)c2ccccc2)c(C#N)c1C1CC=CCC1.
What is the InChIKey of 2-amino-4-cyclohex-3-en-1-yl-6-phenacylsulfanylpyridine-3,5-dicarbonitrile?
The InChIKey is VTCGRQIFLANXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS/c22-11-16-19(15-9-5-2-6-10-15)17(12-23)21(25-20(16)24)27-13-18(26)14-7-3-1-4-8-14/h1-5,7-8,15H,6,9-10,13H2,(H2,24,25).
What are the key properties of 2-amino-4-cyclohex-3-en-1-yl-6-phenacylsulfanylpyridine-3,5-dicarbonitrile?
2-amino-4-cyclohex-3-en-1-yl-6-phenacylsulfanylpyridine-3,5-dicarbonitrile has a molecular weight of 374.47 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-cyclohex-3-en-1-yl-6-phenacylsulfanylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 4550693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).