11-(2-sulfanylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C10H9N5OS — CID 16653559

IUPAC11-(2-sulfanylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2cnc3ncnn3c2ccn1CCS
InChIInChI=1S/C10H9N5OS/c16-9-7-5-11-10-12-6-13-15(10)8(7)1-2-14(9)3-4-17/h1-2,5-6,17H,3-4H2
InChIKeyJJWWNEUSXXHGSE-UHFFFAOYSA-N
MW247.28 g/mol
LogP0.37
Rot. Bonds2

About 11-(2-sulfanylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-(2-sulfanylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 16653559) has the molecular formula C10H9N5OS and a molecular weight of 247.28 g/mol. Its IUPAC name is 11-(2-sulfanylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-(2-sulfanylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID16653559
Molecular FormulaC10H9N5OS
Molecular Weight247.28 g/mol
Exact Mass247.05
IUPAC Name11-(2-sulfanylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2cnc3ncnn3c2ccn1CCS
InChIInChI=1S/C10H9N5OS/c16-9-7-5-11-10-12-6-13-15(10)8(7)1-2-14(9)3-4-17/h1-2,5-6,17H,3-4H2
InChIKeyJJWWNEUSXXHGSE-UHFFFAOYSA-N
XLogP0.37
TPSA65.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-(2-sulfanylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-(2-sulfanylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 16653559) is 11-(2-sulfanylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-(2-sulfanylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-(2-sulfanylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is O=c1c2cnc3ncnn3c2ccn1CCS.
What is the InChIKey of 11-(2-sulfanylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is JJWWNEUSXXHGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5OS/c16-9-7-5-11-10-12-6-13-15(10)8(7)1-2-14(9)3-4-17/h1-2,5-6,17H,3-4H2.
What are the key properties of 11-(2-sulfanylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(2-sulfanylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 247.28 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-sulfanylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 16653559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).