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

C18H17N3O2S — CID 5395283

IUPAC13,13-dimethyl-6-phenyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one
SMILESCC1(C)Cc2nc3[nH]c(=S)n(-c4ccccc4)c(=O)c3cc2CO1
InChIInChI=1S/C18H17N3O2S/c1-18(2)9-14-11(10-23-18)8-13-15(19-14)20-17(24)21(16(13)22)12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3,(H,19,20,24)
InChIKeyZKLPYXBVDMORDM-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.29
Rot. Bonds1

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

13,13-dimethyl-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 5395283) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 13,13-dimethyl-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 Name13,13-dimethyl-6-phenyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one
PubChem CID5395283
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name13,13-dimethyl-6-phenyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one
SMILESCC1(C)Cc2nc3[nH]c(=S)n(-c4ccccc4)c(=O)c3cc2CO1
InChIInChI=1S/C18H17N3O2S/c1-18(2)9-14-11(10-23-18)8-13-15(19-14)20-17(24)21(16(13)22)12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3,(H,19,20,24)
InChIKeyZKLPYXBVDMORDM-UHFFFAOYSA-N
XLogP3.29
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-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 13,13-dimethyl-6-phenyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one (CID 5395283) is 13,13-dimethyl-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 13,13-dimethyl-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 13,13-dimethyl-6-phenyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one is CC1(C)Cc2nc3[nH]c(=S)n(-c4ccccc4)c(=O)c3cc2CO1.
What is the InChIKey of 13,13-dimethyl-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 ZKLPYXBVDMORDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-18(2)9-14-11(10-23-18)8-13-15(19-14)20-17(24)21(16(13)22)12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3,(H,19,20,24).
What are the key properties of 13,13-dimethyl-6-phenyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one?
13,13-dimethyl-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 339.42 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-dimethyl-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 5395283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).