11-(2-methoxyphenyl)-4-methylsulfanyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C15H12N6O2S — CID 56922254

IUPAC11-(2-methoxyphenyl)-4-methylsulfanyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOc1ccccc1-n1ccc2c(nnc3nc(SC)nn32)c1=O
InChIInChI=1S/C15H12N6O2S/c1-23-11-6-4-3-5-9(11)20-8-7-10-12(13(20)22)17-18-14-16-15(24-2)19-21(10)14/h3-8H,1-2H3
InChIKeyIXDMVBZVIGYZGM-UHFFFAOYSA-N
MW340.37 g/mol
LogP1.55
Rot. Bonds3

About 11-(2-methoxyphenyl)-4-methylsulfanyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-(2-methoxyphenyl)-4-methylsulfanyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 56922254) has the molecular formula C15H12N6O2S and a molecular weight of 340.37 g/mol. Its IUPAC name is 11-(2-methoxyphenyl)-4-methylsulfanyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-(2-methoxyphenyl)-4-methylsulfanyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID56922254
Molecular FormulaC15H12N6O2S
Molecular Weight340.37 g/mol
Exact Mass340.07
IUPAC Name11-(2-methoxyphenyl)-4-methylsulfanyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOc1ccccc1-n1ccc2c(nnc3nc(SC)nn32)c1=O
InChIInChI=1S/C15H12N6O2S/c1-23-11-6-4-3-5-9(11)20-8-7-10-12(13(20)22)17-18-14-16-15(24-2)19-21(10)14/h3-8H,1-2H3
InChIKeyIXDMVBZVIGYZGM-UHFFFAOYSA-N
XLogP1.55
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 11-(2-methoxyphenyl)-4-methylsulfanyl-2,3,5,7,8,11-hexazatricyclo[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 11-(2-methoxyphenyl)-4-methylsulfanyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-(2-methoxyphenyl)-4-methylsulfanyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 56922254) is 11-(2-methoxyphenyl)-4-methylsulfanyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-(2-methoxyphenyl)-4-methylsulfanyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-(2-methoxyphenyl)-4-methylsulfanyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is COc1ccccc1-n1ccc2c(nnc3nc(SC)nn32)c1=O.
What is the InChIKey of 11-(2-methoxyphenyl)-4-methylsulfanyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is IXDMVBZVIGYZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O2S/c1-23-11-6-4-3-5-9(11)20-8-7-10-12(13(20)22)17-18-14-16-15(24-2)19-21(10)14/h3-8H,1-2H3.
What are the key properties of 11-(2-methoxyphenyl)-4-methylsulfanyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(2-methoxyphenyl)-4-methylsulfanyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 340.37 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-methoxyphenyl)-4-methylsulfanyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 56922254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).