4-[(1R)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

C18H20N2S — CID 7064503

IUPAC4-[(1R)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESC=CCSc1nc2c(c([C@H]3CC=CCC3)c1C#N)CCC2
InChIInChI=1S/C18H20N2S/c1-2-11-21-18-15(12-19)17(13-7-4-3-5-8-13)14-9-6-10-16(14)20-18/h2-4,13H,1,5-11H2/t13-/m0/s1
InChIKeyNQYSNYAVVUPZLS-ZDUSSCGKSA-N
MW296.44 g/mol
LogP4.54
Rot. Bonds4

About 4-[(1R)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

4-[(1R)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 7064503) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 4-[(1R)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(1R)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID7064503
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC Name4-[(1R)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESC=CCSc1nc2c(c([C@H]3CC=CCC3)c1C#N)CCC2
InChIInChI=1S/C18H20N2S/c1-2-11-21-18-15(12-19)17(13-7-4-3-5-8-13)14-9-6-10-16(14)20-18/h2-4,13H,1,5-11H2/t13-/m0/s1
InChIKeyNQYSNYAVVUPZLS-ZDUSSCGKSA-N
XLogP4.54
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 7064504
methyl 2-[(3-cyano-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate
CID 2881101
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-cyclohex-3-en-1-yl-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
CID 4550693
4,6-dimethyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile
CID 2794588
2-amino-4-(4-methylphenyl)-6-prop-2-enylsulfanylpyridine-3,5-dicarbonitrile
CID 660824
2-methylsulfanyl-4-(phosphanylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 143534690
4-methyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 40952786
2-(2-oxopropylsulfanyl)-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 1203503
2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid
CID 4737313
(7E)-2-prop-2-enylsulfanyl-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridine-3-carbonitrile
CID 16956468
2-cyclohex-3-en-1-ylbenzonitrile
CID 66632923

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 4-[(1R)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (CID 7064503) is 4-[(1R)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[(1R)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 4-[(1R)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is C=CCSc1nc2c(c([C@H]3CC=CCC3)c1C#N)CCC2.
What is the InChIKey of 4-[(1R)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is NQYSNYAVVUPZLS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N2S/c1-2-11-21-18-15(12-19)17(13-7-4-3-5-8-13)14-9-6-10-16(14)20-18/h2-4,13H,1,5-11H2/t13-/m0/s1.
What are the key properties of 4-[(1R)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
4-[(1R)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 296.44 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 7064503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).