13-ethyl-4-methyl-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

C12H15N3OS — CID 50949282

IUPAC13-ethyl-4-methyl-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
SMILESCCC1CC(=O)NCc2nc3sc(C)cn3c21
InChIInChI=1S/C12H15N3OS/c1-3-8-4-10(16)13-5-9-11(8)15-6-7(2)17-12(15)14-9/h6,8H,3-5H2,1-2H3,(H,13,16)
InChIKeyBBVCPOHCMAPPQS-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.22
Rot. Bonds1

About 13-ethyl-4-methyl-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

13-ethyl-4-methyl-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one (PubChem CID 50949282) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 13-ethyl-4-methyl-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one.

Molecular Properties

Compound Name13-ethyl-4-methyl-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
PubChem CID50949282
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name13-ethyl-4-methyl-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
SMILESCCC1CC(=O)NCc2nc3sc(C)cn3c21
InChIInChI=1S/C12H15N3OS/c1-3-8-4-10(16)13-5-9-11(8)15-6-7(2)17-12(15)14-9/h6,8H,3-5H2,1-2H3,(H,13,16)
InChIKeyBBVCPOHCMAPPQS-UHFFFAOYSA-N
XLogP2.22
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13-ethyl-4-methyl-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one?
The IUPAC name of 13-ethyl-4-methyl-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one (CID 50949282) is 13-ethyl-4-methyl-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one.
What is the SMILES notation for 13-ethyl-4-methyl-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one?
The canonical SMILES for 13-ethyl-4-methyl-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one is CCC1CC(=O)NCc2nc3sc(C)cn3c21.
What is the InChIKey of 13-ethyl-4-methyl-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one?
The InChIKey is BBVCPOHCMAPPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-3-8-4-10(16)13-5-9-11(8)15-6-7(2)17-12(15)14-9/h6,8H,3-5H2,1-2H3,(H,13,16).
What are the key properties of 13-ethyl-4-methyl-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one?
13-ethyl-4-methyl-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one has a molecular weight of 249.34 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-4-methyl-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one is sourced from PubChem (CID 50949282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).