ethyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate

C17H20N2O3S — CID 658096

IUPACethyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCC2
InChIInChI=1S/C17H20N2O3S/c1-2-22-16(21)9-14(20)11-23-17-13(10-18)8-12-6-4-3-5-7-15(12)19-17/h8H,2-7,9,11H2,1H3
InChIKeyPKSQPRDDMYIJJG-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.84
Rot. Bonds6

About ethyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate

ethyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate (PubChem CID 658096) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is ethyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate
PubChem CID658096
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Nameethyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCC2
InChIInChI=1S/C17H20N2O3S/c1-2-22-16(21)9-14(20)11-23-17-13(10-18)8-12-6-4-3-5-7-15(12)19-17/h8H,2-7,9,11H2,1H3
InChIKeyPKSQPRDDMYIJJG-UHFFFAOYSA-N
XLogP2.84
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.84
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-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate (CID 658096) is ethyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate is CCOC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCC2.
What is the InChIKey of ethyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate?
The InChIKey is PKSQPRDDMYIJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-2-22-16(21)9-14(20)11-23-17-13(10-18)8-12-6-4-3-5-7-15(12)19-17/h8H,2-7,9,11H2,1H3.
What are the key properties of ethyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate?
ethyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate has a molecular weight of 332.43 g/mol, XLogP of 2.84, 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-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 658096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).