12-methyl-5-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one

C15H11N3OS2 — CID 2816629

IUPAC12-methyl-5-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one
SMILESCC1=Nn2c(nc3sc(-c4ccccc4)cc3c2=O)SC1
InChIInChI=1S/C15H11N3OS2/c1-9-8-20-15-16-13-11(14(19)18(15)17-9)7-12(21-13)10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeyKTSMNVQNZBTWKF-UHFFFAOYSA-N
MW313.41 g/mol
LogP3.45
Rot. Bonds1

About 12-methyl-5-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one

12-methyl-5-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one (PubChem CID 2816629) has the molecular formula C15H11N3OS2 and a molecular weight of 313.41 g/mol. Its IUPAC name is 12-methyl-5-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one.

Molecular Properties

Compound Name12-methyl-5-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one
PubChem CID2816629
Molecular FormulaC15H11N3OS2
Molecular Weight313.41 g/mol
Exact Mass313.03
IUPAC Name12-methyl-5-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one
SMILESCC1=Nn2c(nc3sc(-c4ccccc4)cc3c2=O)SC1
InChIInChI=1S/C15H11N3OS2/c1-9-8-20-15-16-13-11(14(19)18(15)17-9)7-12(21-13)10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeyKTSMNVQNZBTWKF-UHFFFAOYSA-N
XLogP3.45
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-5-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one?
The IUPAC name of 12-methyl-5-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one (CID 2816629) is 12-methyl-5-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one.
What is the SMILES notation for 12-methyl-5-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one?
The canonical SMILES for 12-methyl-5-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one is CC1=Nn2c(nc3sc(-c4ccccc4)cc3c2=O)SC1.
What is the InChIKey of 12-methyl-5-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one?
The InChIKey is KTSMNVQNZBTWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3OS2/c1-9-8-20-15-16-13-11(14(19)18(15)17-9)7-12(21-13)10-5-3-2-4-6-10/h2-7H,8H2,1H3.
What are the key properties of 12-methyl-5-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one?
12-methyl-5-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one has a molecular weight of 313.41 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-5-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one is sourced from PubChem (CID 2816629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).