5-benzyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C18H15N3OS — CID 12543303

IUPAC5-benzyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc(C)c2c(n1)sc1c(=O)n(Cc3ccccc3)cnc12
InChIInChI=1S/C18H15N3OS/c1-11-8-12(2)20-17-14(11)15-16(23-17)18(22)21(10-19-15)9-13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3
InChIKeyZENWQRUDVINYIS-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.67
Rot. Bonds2

About 5-benzyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

5-benzyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 12543303) has the molecular formula C18H15N3OS and a molecular weight of 321.40 g/mol. Its IUPAC name is 5-benzyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name5-benzyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID12543303
Molecular FormulaC18H15N3OS
Molecular Weight321.40 g/mol
Exact Mass321.09
IUPAC Name5-benzyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc(C)c2c(n1)sc1c(=O)n(Cc3ccccc3)cnc12
InChIInChI=1S/C18H15N3OS/c1-11-8-12(2)20-17-14(11)15-16(23-17)18(22)21(10-19-15)9-13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3
InChIKeyZENWQRUDVINYIS-UHFFFAOYSA-N
XLogP3.67
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-benzyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 5-benzyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 12543303) is 5-benzyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 5-benzyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 5-benzyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is Cc1cc(C)c2c(n1)sc1c(=O)n(Cc3ccccc3)cnc12.
What is the InChIKey of 5-benzyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is ZENWQRUDVINYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS/c1-11-8-12(2)20-17-14(11)15-16(23-17)18(22)21(10-19-15)9-13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3.
What are the key properties of 5-benzyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
5-benzyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 321.40 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 12543303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).