4-ethyl-5-ethylsulfanyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C14H19N3OS2 — CID 933821

IUPAC4-ethyl-5-ethylsulfanyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCSc1nc2sc3c(c2c(=O)n1CC)CCN(C)C3
InChIInChI=1S/C14H19N3OS2/c1-4-17-13(18)11-9-6-7-16(3)8-10(9)20-12(11)15-14(17)19-5-2/h4-8H2,1-3H3
InChIKeyGMXJJPNHXFHMRE-UHFFFAOYSA-N
MW309.46 g/mol
LogP2.58
Rot. Bonds3

About 4-ethyl-5-ethylsulfanyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-ethyl-5-ethylsulfanyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 933821) has the molecular formula C14H19N3OS2 and a molecular weight of 309.46 g/mol. Its IUPAC name is 4-ethyl-5-ethylsulfanyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-ethyl-5-ethylsulfanyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID933821
Molecular FormulaC14H19N3OS2
Molecular Weight309.46 g/mol
Exact Mass309.10
IUPAC Name4-ethyl-5-ethylsulfanyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCSc1nc2sc3c(c2c(=O)n1CC)CCN(C)C3
InChIInChI=1S/C14H19N3OS2/c1-4-17-13(18)11-9-6-7-16(3)8-10(9)20-12(11)15-14(17)19-5-2/h4-8H2,1-3H3
InChIKeyGMXJJPNHXFHMRE-UHFFFAOYSA-N
XLogP2.58
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-ethylsulfanyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-ethyl-5-ethylsulfanyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 933821) is 4-ethyl-5-ethylsulfanyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-ethyl-5-ethylsulfanyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-ethyl-5-ethylsulfanyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CCSc1nc2sc3c(c2c(=O)n1CC)CCN(C)C3.
What is the InChIKey of 4-ethyl-5-ethylsulfanyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is GMXJJPNHXFHMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS2/c1-4-17-13(18)11-9-6-7-16(3)8-10(9)20-12(11)15-14(17)19-5-2/h4-8H2,1-3H3.
What are the key properties of 4-ethyl-5-ethylsulfanyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-ethyl-5-ethylsulfanyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 309.46 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-ethylsulfanyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 933821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).