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

C20H24N2O2S — CID 5182007

IUPACpropan-2-yl 2-[(3-cyano-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nc2c(c(C3CC=CCC3)c1C#N)CCC2
InChIInChI=1S/C20H24N2O2S/c1-13(2)24-18(23)12-25-20-16(11-21)19(14-7-4-3-5-8-14)15-9-6-10-17(15)22-20/h3-4,13-14H,5-10,12H2,1-2H3
InChIKeyBYJMITRGJOUKAS-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.31
Rot. Bonds5

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

propan-2-yl 2-[(3-cyano-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate (PubChem CID 5182007) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is propan-2-yl 2-[(3-cyano-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3-cyano-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate
PubChem CID5182007
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Namepropan-2-yl 2-[(3-cyano-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nc2c(c(C3CC=CCC3)c1C#N)CCC2
InChIInChI=1S/C20H24N2O2S/c1-13(2)24-18(23)12-25-20-16(11-21)19(14-7-4-3-5-8-14)15-9-6-10-17(15)22-20/h3-4,13-14H,5-10,12H2,1-2H3
InChIKeyBYJMITRGJOUKAS-UHFFFAOYSA-N
XLogP4.31
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3-cyano-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[(3-cyano-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate (CID 5182007) is propan-2-yl 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 propan-2-yl 2-[(3-cyano-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[(3-cyano-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate is CC(C)OC(=O)CSc1nc2c(c(C3CC=CCC3)c1C#N)CCC2.
What is the InChIKey of propan-2-yl 2-[(3-cyano-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate?
The InChIKey is BYJMITRGJOUKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-13(2)24-18(23)12-25-20-16(11-21)19(14-7-4-3-5-8-14)15-9-6-10-17(15)22-20/h3-4,13-14H,5-10,12H2,1-2H3.
What are the key properties of propan-2-yl 2-[(3-cyano-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate?
propan-2-yl 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 356.49 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 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 5182007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).