2-benzyl-5-methylsulfanyl-11-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one

C16H16N4OS2 — CID 15049904

IUPAC2-benzyl-5-methylsulfanyl-11-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one
SMILESCSc1nc2n(Cc3ccccc3)c3c(c(=O)n2n1)CSCC3
InChIInChI=1S/C16H16N4OS2/c1-22-15-17-16-19(9-11-5-3-2-4-6-11)13-7-8-23-10-12(13)14(21)20(16)18-15/h2-6H,7-10H2,1H3
InChIKeyMUEVNBYRMZTXRP-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.45
Rot. Bonds3

About 2-benzyl-5-methylsulfanyl-11-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one

2-benzyl-5-methylsulfanyl-11-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one (PubChem CID 15049904) has the molecular formula C16H16N4OS2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-benzyl-5-methylsulfanyl-11-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name2-benzyl-5-methylsulfanyl-11-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one
PubChem CID15049904
Molecular FormulaC16H16N4OS2
Molecular Weight344.46 g/mol
Exact Mass344.08
IUPAC Name2-benzyl-5-methylsulfanyl-11-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one
SMILESCSc1nc2n(Cc3ccccc3)c3c(c(=O)n2n1)CSCC3
InChIInChI=1S/C16H16N4OS2/c1-22-15-17-16-19(9-11-5-3-2-4-6-11)13-7-8-23-10-12(13)14(21)20(16)18-15/h2-6H,7-10H2,1H3
InChIKeyMUEVNBYRMZTXRP-UHFFFAOYSA-N
XLogP2.45
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-methylsulfanyl-11-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one?
The IUPAC name of 2-benzyl-5-methylsulfanyl-11-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one (CID 15049904) is 2-benzyl-5-methylsulfanyl-11-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one.
What is the SMILES notation for 2-benzyl-5-methylsulfanyl-11-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for 2-benzyl-5-methylsulfanyl-11-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one is CSc1nc2n(Cc3ccccc3)c3c(c(=O)n2n1)CSCC3.
What is the InChIKey of 2-benzyl-5-methylsulfanyl-11-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one?
The InChIKey is MUEVNBYRMZTXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS2/c1-22-15-17-16-19(9-11-5-3-2-4-6-11)13-7-8-23-10-12(13)14(21)20(16)18-15/h2-6H,7-10H2,1H3.
What are the key properties of 2-benzyl-5-methylsulfanyl-11-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one?
2-benzyl-5-methylsulfanyl-11-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one has a molecular weight of 344.46 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-methylsulfanyl-11-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 15049904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).