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

C11H11N5OS — CID 16653560

IUPAC4-methyl-11-(2-sulfanylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nc2ncc3c(=O)n(CCS)ccc3n2n1
InChIInChI=1S/C11H11N5OS/c1-7-13-11-12-6-8-9(16(11)14-7)2-3-15(4-5-18)10(8)17/h2-3,6,18H,4-5H2,1H3
InChIKeyRDHXLPWEFCIERJ-UHFFFAOYSA-N
MW261.31 g/mol
LogP0.68
Rot. Bonds2

About 4-methyl-11-(2-sulfanylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

4-methyl-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 16653560) has the molecular formula C11H11N5OS and a molecular weight of 261.31 g/mol. Its IUPAC name is 4-methyl-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 Name4-methyl-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 CID16653560
Molecular FormulaC11H11N5OS
Molecular Weight261.31 g/mol
Exact Mass261.07
IUPAC Name4-methyl-11-(2-sulfanylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nc2ncc3c(=O)n(CCS)ccc3n2n1
InChIInChI=1S/C11H11N5OS/c1-7-13-11-12-6-8-9(16(11)14-7)2-3-15(4-5-18)10(8)17/h2-3,6,18H,4-5H2,1H3
InChIKeyRDHXLPWEFCIERJ-UHFFFAOYSA-N
XLogP0.68
TPSA65.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-methyl-11-(2-sulfanylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-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 4-methyl-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 16653560) is 4-methyl-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 4-methyl-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 4-methyl-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 Cc1nc2ncc3c(=O)n(CCS)ccc3n2n1.
What is the InChIKey of 4-methyl-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 RDHXLPWEFCIERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5OS/c1-7-13-11-12-6-8-9(16(11)14-7)2-3-15(4-5-18)10(8)17/h2-3,6,18H,4-5H2,1H3.
What are the key properties of 4-methyl-11-(2-sulfanylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-methyl-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 261.31 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-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 16653560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).