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

C15H16N2O3S — CID 3829432

IUPACethyl 4-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc2c(cc1C#N)CCC2
InChIInChI=1S/C15H16N2O3S/c1-2-20-14(19)7-12(18)9-21-15-11(8-16)6-10-4-3-5-13(10)17-15/h6H,2-5,7,9H2,1H3
InChIKeyHVLNOCYDURSSHZ-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.06
Rot. Bonds6

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

ethyl 4-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate (PubChem CID 3829432) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is ethyl 4-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate
PubChem CID3829432
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Nameethyl 4-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc2c(cc1C#N)CCC2
InChIInChI=1S/C15H16N2O3S/c1-2-20-14(19)7-12(18)9-21-15-11(8-16)6-10-4-3-5-13(10)17-15/h6H,2-5,7,9H2,1H3
InChIKeyHVLNOCYDURSSHZ-UHFFFAOYSA-N
XLogP2.06
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.06
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 ethyl 4-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate (CID 3829432) is ethyl 4-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate is CCOC(=O)CC(=O)CSc1nc2c(cc1C#N)CCC2.
What is the InChIKey of ethyl 4-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate?
The InChIKey is HVLNOCYDURSSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-2-20-14(19)7-12(18)9-21-15-11(8-16)6-10-4-3-5-13(10)17-15/h6H,2-5,7,9H2,1H3.
What are the key properties of ethyl 4-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate?
ethyl 4-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate has a molecular weight of 304.37 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 3829432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).