ethyl 4-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate

C18H22N2O3S — CID 658132

IUPACethyl 4-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCCC2
InChIInChI=1S/C18H22N2O3S/c1-2-23-17(22)10-15(21)12-24-18-14(11-19)9-13-7-5-3-4-6-8-16(13)20-18/h9H,2-8,10,12H2,1H3
InChIKeyURHPJRCWCJINNC-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.23
Rot. Bonds6

About ethyl 4-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate

ethyl 4-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate (PubChem CID 658132) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is ethyl 4-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate
PubChem CID658132
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Nameethyl 4-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCCC2
InChIInChI=1S/C18H22N2O3S/c1-2-23-17(22)10-15(21)12-24-18-14(11-19)9-13-7-5-3-4-6-8-16(13)20-18/h9H,2-8,10,12H2,1H3
InChIKeyURHPJRCWCJINNC-UHFFFAOYSA-N
XLogP3.23
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.23
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-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate (CID 658132) is ethyl 4-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate is CCOC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCCC2.
What is the InChIKey of ethyl 4-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate?
The InChIKey is URHPJRCWCJINNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-2-23-17(22)10-15(21)12-24-18-14(11-19)9-13-7-5-3-4-6-8-16(13)20-18/h9H,2-8,10,12H2,1H3.
What are the key properties of ethyl 4-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate?
ethyl 4-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate has a molecular weight of 346.45 g/mol, XLogP of 3.23, 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-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 658132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).