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

C16H18N2O3S — CID 648372

IUPACpropan-2-yl 4-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate
SMILESCC(C)OC(=O)CC(=O)CSc1nc2c(cc1C#N)CCC2
InChIInChI=1S/C16H18N2O3S/c1-10(2)21-15(20)7-13(19)9-22-16-12(8-17)6-11-4-3-5-14(11)18-16/h6,10H,3-5,7,9H2,1-2H3
InChIKeyCALWCMXGXCGPJZ-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.44
Rot. Bonds6

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

propan-2-yl 4-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate (PubChem CID 648372) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is propan-2-yl 4-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate
PubChem CID648372
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Namepropan-2-yl 4-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate
SMILESCC(C)OC(=O)CC(=O)CSc1nc2c(cc1C#N)CCC2
InChIInChI=1S/C16H18N2O3S/c1-10(2)21-15(20)7-13(19)9-22-16-12(8-17)6-11-4-3-5-14(11)18-16/h6,10H,3-5,7,9H2,1-2H3
InChIKeyCALWCMXGXCGPJZ-UHFFFAOYSA-N
XLogP2.44
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate?
The IUPAC name of propan-2-yl 4-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate (CID 648372) is propan-2-yl 4-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate.
What is the SMILES notation for propan-2-yl 4-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate?
The canonical SMILES for propan-2-yl 4-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate is CC(C)OC(=O)CC(=O)CSc1nc2c(cc1C#N)CCC2.
What is the InChIKey of propan-2-yl 4-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate?
The InChIKey is CALWCMXGXCGPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-10(2)21-15(20)7-13(19)9-22-16-12(8-17)6-11-4-3-5-14(11)18-16/h6,10H,3-5,7,9H2,1-2H3.
What are the key properties of propan-2-yl 4-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate?
propan-2-yl 4-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate has a molecular weight of 318.40 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 648372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).