methyl 2-[(3-cyano-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate

C18H20N2O2S — CID 2881101

IUPACmethyl 2-[(3-cyano-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc2c(c(C3CC=CCC3)c1C#N)CCC2
InChIInChI=1S/C18H20N2O2S/c1-22-16(21)11-23-18-14(10-19)17(12-6-3-2-4-7-12)13-8-5-9-15(13)20-18/h2-3,12H,4-9,11H2,1H3
InChIKeyKEFNCPLKMPVCML-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.53
Rot. Bonds4

About methyl 2-[(3-cyano-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate

methyl 2-[(3-cyano-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate (PubChem CID 2881101) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is methyl 2-[(3-cyano-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-cyano-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate
PubChem CID2881101
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Namemethyl 2-[(3-cyano-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc2c(c(C3CC=CCC3)c1C#N)CCC2
InChIInChI=1S/C18H20N2O2S/c1-22-16(21)11-23-18-14(10-19)17(12-6-3-2-4-7-12)13-8-5-9-15(13)20-18/h2-3,12H,4-9,11H2,1H3
InChIKeyKEFNCPLKMPVCML-UHFFFAOYSA-N
XLogP3.53
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(3-cyano-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate with MolForge

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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
4-[(1S)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 7064504
4-[(1R)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 7064503
2-amino-4-cyclohex-3-en-1-yl-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
CID 4550693
4-methyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 40952786
ethyl 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate
CID 605145
2-(2-oxopropylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 71670117
2-(2-oxopropylsulfanyl)-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 1203503
methyl 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate
CID 23475948
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23968911
methyl 2-(5-cyano-2,6-diphenylpyrimidin-4-yl)sulfanylacetate
CID 10737300
methyl 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate
CID 54940521

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-cyano-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(3-cyano-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate (CID 2881101) is methyl 2-[(3-cyano-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(3-cyano-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(3-cyano-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate is COC(=O)CSc1nc2c(c(C3CC=CCC3)c1C#N)CCC2.
What is the InChIKey of methyl 2-[(3-cyano-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate?
The InChIKey is KEFNCPLKMPVCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-22-16(21)11-23-18-14(10-19)17(12-6-3-2-4-7-12)13-8-5-9-15(13)20-18/h2-3,12H,4-9,11H2,1H3.
What are the key properties of methyl 2-[(3-cyano-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate?
methyl 2-[(3-cyano-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate has a molecular weight of 328.44 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-cyano-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 2881101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).