13-ethyl-13-methyl-6-phenyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one

C19H19N3O2S — CID 6054733

IUPAC13-ethyl-13-methyl-6-phenyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one
SMILESCCC1(C)Cc2nc3[nH]c(=S)n(-c4ccccc4)c(=O)c3cc2CO1
InChIInChI=1S/C19H19N3O2S/c1-3-19(2)10-15-12(11-24-19)9-14-16(20-15)21-18(25)22(17(14)23)13-7-5-4-6-8-13/h4-9H,3,10-11H2,1-2H3,(H,20,21,25)
InChIKeyJDWYDRKKWNRMCA-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.68
Rot. Bonds2

About 13-ethyl-13-methyl-6-phenyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one

13-ethyl-13-methyl-6-phenyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one (PubChem CID 6054733) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 13-ethyl-13-methyl-6-phenyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one.

Molecular Properties

Compound Name13-ethyl-13-methyl-6-phenyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one
PubChem CID6054733
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name13-ethyl-13-methyl-6-phenyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one
SMILESCCC1(C)Cc2nc3[nH]c(=S)n(-c4ccccc4)c(=O)c3cc2CO1
InChIInChI=1S/C19H19N3O2S/c1-3-19(2)10-15-12(11-24-19)9-14-16(20-15)21-18(25)22(17(14)23)13-7-5-4-6-8-13/h4-9H,3,10-11H2,1-2H3,(H,20,21,25)
InChIKeyJDWYDRKKWNRMCA-UHFFFAOYSA-N
XLogP3.68
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-ethyl-13-methyl-6-phenyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one?
The IUPAC name of 13-ethyl-13-methyl-6-phenyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one (CID 6054733) is 13-ethyl-13-methyl-6-phenyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one.
What is the SMILES notation for 13-ethyl-13-methyl-6-phenyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one?
The canonical SMILES for 13-ethyl-13-methyl-6-phenyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one is CCC1(C)Cc2nc3[nH]c(=S)n(-c4ccccc4)c(=O)c3cc2CO1.
What is the InChIKey of 13-ethyl-13-methyl-6-phenyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one?
The InChIKey is JDWYDRKKWNRMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-3-19(2)10-15-12(11-24-19)9-14-16(20-15)21-18(25)22(17(14)23)13-7-5-4-6-8-13/h4-9H,3,10-11H2,1-2H3,(H,20,21,25).
What are the key properties of 13-ethyl-13-methyl-6-phenyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one?
13-ethyl-13-methyl-6-phenyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one has a molecular weight of 353.45 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-13-methyl-6-phenyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one is sourced from PubChem (CID 6054733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).