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

C17H15N5OS — CID 16653570

IUPAC4-methylsulfanyl-11-(2-phenylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCSc1nc2ncc3c(=O)n(CCc4ccccc4)ccc3n2n1
InChIInChI=1S/C17H15N5OS/c1-24-17-19-16-18-11-13-14(22(16)20-17)8-10-21(15(13)23)9-7-12-5-3-2-4-6-12/h2-6,8,10-11H,7,9H2,1H3
InChIKeyZBQURNPIMHJBFK-UHFFFAOYSA-N
MW337.41 g/mol
LogP2.40
Rot. Bonds4

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

4-methylsulfanyl-11-(2-phenylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 16653570) has the molecular formula C17H15N5OS and a molecular weight of 337.41 g/mol. Its IUPAC name is 4-methylsulfanyl-11-(2-phenylethyl)-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-methylsulfanyl-11-(2-phenylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID16653570
Molecular FormulaC17H15N5OS
Molecular Weight337.41 g/mol
Exact Mass337.10
IUPAC Name4-methylsulfanyl-11-(2-phenylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCSc1nc2ncc3c(=O)n(CCc4ccccc4)ccc3n2n1
InChIInChI=1S/C17H15N5OS/c1-24-17-19-16-18-11-13-14(22(16)20-17)8-10-21(15(13)23)9-7-12-5-3-2-4-6-12/h2-6,8,10-11H,7,9H2,1H3
InChIKeyZBQURNPIMHJBFK-UHFFFAOYSA-N
XLogP2.40
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-methylsulfanyl-11-(2-phenylethyl)-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-methylsulfanyl-11-(2-phenylethyl)-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-methylsulfanyl-11-(2-phenylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 16653570) is 4-methylsulfanyl-11-(2-phenylethyl)-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-methylsulfanyl-11-(2-phenylethyl)-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-methylsulfanyl-11-(2-phenylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CSc1nc2ncc3c(=O)n(CCc4ccccc4)ccc3n2n1.
What is the InChIKey of 4-methylsulfanyl-11-(2-phenylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is ZBQURNPIMHJBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS/c1-24-17-19-16-18-11-13-14(22(16)20-17)8-10-21(15(13)23)9-7-12-5-3-2-4-6-12/h2-6,8,10-11H,7,9H2,1H3.
What are the key properties of 4-methylsulfanyl-11-(2-phenylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-methylsulfanyl-11-(2-phenylethyl)-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 337.41 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-11-(2-phenylethyl)-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 16653570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).