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

C17H15N5OS — CID 43864298

IUPAC4-ethylsulfanyl-11-(3-methylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCSc1nc2ncc3c(=O)n(-c4cccc(C)c4)ccc3n2n1
InChIInChI=1S/C17H15N5OS/c1-3-24-17-19-16-18-10-13-14(22(16)20-17)7-8-21(15(13)23)12-6-4-5-11(2)9-12/h4-10H,3H2,1-2H3
InChIKeyYZGIRNKLGMCITG-UHFFFAOYSA-N
MW337.41 g/mol
LogP2.85
Rot. Bonds3

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

4-ethylsulfanyl-11-(3-methylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 43864298) has the molecular formula C17H15N5OS and a molecular weight of 337.41 g/mol. Its IUPAC name is 4-ethylsulfanyl-11-(3-methylphenyl)-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-ethylsulfanyl-11-(3-methylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID43864298
Molecular FormulaC17H15N5OS
Molecular Weight337.41 g/mol
Exact Mass337.10
IUPAC Name4-ethylsulfanyl-11-(3-methylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCSc1nc2ncc3c(=O)n(-c4cccc(C)c4)ccc3n2n1
InChIInChI=1S/C17H15N5OS/c1-3-24-17-19-16-18-10-13-14(22(16)20-17)7-8-21(15(13)23)12-6-4-5-11(2)9-12/h4-10H,3H2,1-2H3
InChIKeyYZGIRNKLGMCITG-UHFFFAOYSA-N
XLogP2.85
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-11-(3-methylphenyl)-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-ethylsulfanyl-11-(3-methylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 43864298) is 4-ethylsulfanyl-11-(3-methylphenyl)-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-ethylsulfanyl-11-(3-methylphenyl)-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-ethylsulfanyl-11-(3-methylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CCSc1nc2ncc3c(=O)n(-c4cccc(C)c4)ccc3n2n1.
What is the InChIKey of 4-ethylsulfanyl-11-(3-methylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is YZGIRNKLGMCITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS/c1-3-24-17-19-16-18-10-13-14(22(16)20-17)7-8-21(15(13)23)12-6-4-5-11(2)9-12/h4-10H,3H2,1-2H3.
What are the key properties of 4-ethylsulfanyl-11-(3-methylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-ethylsulfanyl-11-(3-methylphenyl)-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 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-11-(3-methylphenyl)-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 43864298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).