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

C23H26N2O2S — CID 621133

IUPACbenzyl 2-[(3-cyano-4-ethyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetate
SMILESCCc1c(C#N)c(SCC(=O)OCc2ccccc2)nc2c1CCCCCC2
InChIInChI=1S/C23H26N2O2S/c1-2-18-19-12-8-3-4-9-13-21(19)25-23(20(18)14-24)28-16-22(26)27-15-17-10-6-5-7-11-17/h5-7,10-11H,2-4,8-9,12-13,15-16H2,1H3
InChIKeyLQBGSZWYVPWCLA-UHFFFAOYSA-N
MW394.54 g/mol
LogP5.01
Rot. Bonds6

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

benzyl 2-[(3-cyano-4-ethyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetate (PubChem CID 621133) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is benzyl 2-[(3-cyano-4-ethyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(3-cyano-4-ethyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetate
PubChem CID621133
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Namebenzyl 2-[(3-cyano-4-ethyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetate
SMILESCCc1c(C#N)c(SCC(=O)OCc2ccccc2)nc2c1CCCCCC2
InChIInChI=1S/C23H26N2O2S/c1-2-18-19-12-8-3-4-9-13-21(19)25-23(20(18)14-24)28-16-22(26)27-15-17-10-6-5-7-11-17/h5-7,10-11H,2-4,8-9,12-13,15-16H2,1H3
InChIKeyLQBGSZWYVPWCLA-UHFFFAOYSA-N
XLogP5.01
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 2-[(3-cyano-4-ethyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetate with MolForge

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Related Compounds

Ethyl 3-cyano-6-methyl-2-[(4-methylphenyl)thio]isonicotinate
CID 2743025
2-(Benzylthio)-6-(dimethoxymethyl)nicotinonitrile
CID 2745217
Ethyl 2-[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridylthio]acetate
CID 1128972
Ethyl 5-cyano-2-methyl-6-(methylsulfanyl)-4-phenylpyridine-3-carboxylate
CID 2332950
Phenyl {[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]thio}acetate
CID 755826
(3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-acetic acid cyclohexyl ester
CID 651334
2-(3-Cyano-4-methoxymethyl-6-methyl-pyridin-2-ylsulfanyl)-N-o-tolyl-acetamide
CID 655184
2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}-N-(3-methylphenyl)acetamide
CID 755828
Benzyl [(6-amino-3,5-dicyano-4-ethyl-2-pyridinyl)thio]acetate
CID 1067782
Ethyl 2-(3-cyano-6-phenyl-2-pyridylthio)propanoate
CID 3156284
2-Benzylsulfanyl-4-methoxymethyl-6-methyl-nicotinonitrile
CID 684242
6-(Dimethoxymethyl)-2-[(4-methylbenzyl)thio]nicotinonitrile
CID 2745214

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3-cyano-4-ethyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetate?
The IUPAC name of benzyl 2-[(3-cyano-4-ethyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetate (CID 621133) is benzyl 2-[(3-cyano-4-ethyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[(3-cyano-4-ethyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetate?
The canonical SMILES for benzyl 2-[(3-cyano-4-ethyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetate is CCc1c(C#N)c(SCC(=O)OCc2ccccc2)nc2c1CCCCCC2.
What is the InChIKey of benzyl 2-[(3-cyano-4-ethyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetate?
The InChIKey is LQBGSZWYVPWCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-2-18-19-12-8-3-4-9-13-21(19)25-23(20(18)14-24)28-16-22(26)27-15-17-10-6-5-7-11-17/h5-7,10-11H,2-4,8-9,12-13,15-16H2,1H3.
What are the key properties of benzyl 2-[(3-cyano-4-ethyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetate?
benzyl 2-[(3-cyano-4-ethyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetate has a molecular weight of 394.54 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3-cyano-4-ethyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 621133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).