7-(2-sulfanylethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

C14H17NOS — CID 116993171

IUPAC7-(2-sulfanylethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C1CCc2cc(CCS)cc3c2N1CCC3
InChIInChI=1S/C14H17NOS/c16-13-4-3-12-9-10(5-7-17)8-11-2-1-6-15(13)14(11)12/h8-9,17H,1-7H2
InChIKeyWINFTWRAGZKOLI-UHFFFAOYSA-N
MW247.36 g/mol
LogP2.38
Rot. Bonds2

About 7-(2-sulfanylethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

7-(2-sulfanylethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (PubChem CID 116993171) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is 7-(2-sulfanylethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.

Molecular Properties

Compound Name7-(2-sulfanylethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
PubChem CID116993171
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name7-(2-sulfanylethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C1CCc2cc(CCS)cc3c2N1CCC3
InChIInChI=1S/C14H17NOS/c16-13-4-3-12-9-10(5-7-17)8-11-2-1-6-15(13)14(11)12/h8-9,17H,1-7H2
InChIKeyWINFTWRAGZKOLI-UHFFFAOYSA-N
XLogP2.38
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 7-(2-sulfanylethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one with MolForge

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Related Compounds

6-(aminomethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 82506343
7-(1-aminoethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 116993141
ethyl 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate
CID 116993198
7-(1-aminopropan-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 116993145
7-(azepane-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 110384168
7-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 7527092
7-(4-ethylpiperazine-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 110384113
7-(morpholine-4-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 110384107
7-(5-bromo-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 90254757
6-(2-oxopropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 116993333
N-(4-butylphenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 7527025
N-cyclopentyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxamide
CID 110384100

Frequently Asked Questions

What is the IUPAC name of 7-(2-sulfanylethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The IUPAC name of 7-(2-sulfanylethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (CID 116993171) is 7-(2-sulfanylethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.
What is the SMILES notation for 7-(2-sulfanylethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The canonical SMILES for 7-(2-sulfanylethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is O=C1CCc2cc(CCS)cc3c2N1CCC3.
What is the InChIKey of 7-(2-sulfanylethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The InChIKey is WINFTWRAGZKOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c16-13-4-3-12-9-10(5-7-17)8-11-2-1-6-15(13)14(11)12/h8-9,17H,1-7H2.
What are the key properties of 7-(2-sulfanylethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
7-(2-sulfanylethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one has a molecular weight of 247.36 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-sulfanylethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 116993171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).