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

C19H19N3O2S — CID 5453524

IUPAC13,13-dimethyl-6-(2-methylphenyl)-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one
SMILESCc1ccccc1-n1c(=S)[nH]c2nc3c(cc2c1=O)COC(C)(C)C3
InChIInChI=1S/C19H19N3O2S/c1-11-6-4-5-7-15(11)22-17(23)13-8-12-10-24-19(2,3)9-14(12)20-16(13)21-18(22)25/h4-8H,9-10H2,1-3H3,(H,20,21,25)
InChIKeySWRXAXDEVFTGEB-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.60
Rot. Bonds1

About 13,13-dimethyl-6-(2-methylphenyl)-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-(2-methylphenyl)-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one (PubChem CID 5453524) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 13,13-dimethyl-6-(2-methylphenyl)-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-(2-methylphenyl)-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one
PubChem CID5453524
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name13,13-dimethyl-6-(2-methylphenyl)-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one
SMILESCc1ccccc1-n1c(=S)[nH]c2nc3c(cc2c1=O)COC(C)(C)C3
InChIInChI=1S/C19H19N3O2S/c1-11-6-4-5-7-15(11)22-17(23)13-8-12-10-24-19(2,3)9-14(12)20-16(13)21-18(22)25/h4-8H,9-10H2,1-3H3,(H,20,21,25)
InChIKeySWRXAXDEVFTGEB-UHFFFAOYSA-N
XLogP3.60
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.60
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-(2-methylphenyl)-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one with MolForge

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Related Compounds

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CID 1913174
2-Mercapto-7,7-dimethyl-3-m-tolyl-3,5,7,8-tetrahydro-6-oxa-1,3,9-triaza-anthracen-4-one
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CID 3751938
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7,7-Dimethyl-2-methylsulfanyl-3-o-tolyl-3,5,7,8-tetrahydro-6-oxa-1,3,9-triaza-anthracen-4-one
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2-(3-Ethyl-7,7-dimethyl-4-oxo-3,5,7,8-tetrahydro-4H-6-oxa-1,3,9-triaza-anthracen-2-ylsulfanyl)-N-p-tolyl-acetamide
CID 1962341
2-[(3-ethyl-8,8-dimethyl-4-oxo-3,6,8,9-tetrahydro-4H-pyrano[3',4':5,6]pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 1989267
2-[(8,8-dimethyl-4-oxo-3-phenyl-3,6,8,9-tetrahydro-4H-pyrano[3',4':5,6]pyrido[2,3-d]pyrimidin-2-yl)thio]-N-(2-phenylethyl)acetamide
CID 1992876
N-(4-Acetyl-phenyl)-2-(3-ethyl-7,7-dimethyl-4-oxo-3,5,7,8-tetrahydro-4H-6-oxa-1,3,9-triaza-anthracen-2-ylsulfanyl)-acetamide
CID 1994854
2-(3-Ethyl-7,7-dimethyl-4-oxo-3,5,7,8-tetrahydro-4H-6-oxa-1,3,9-triaza-anthracen-2-ylsulfanyl)-N-phenyl-acetamide
CID 1995360

Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-6-(2-methylphenyl)-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-(2-methylphenyl)-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one (CID 5453524) is 13,13-dimethyl-6-(2-methylphenyl)-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-(2-methylphenyl)-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-(2-methylphenyl)-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one is Cc1ccccc1-n1c(=S)[nH]c2nc3c(cc2c1=O)COC(C)(C)C3.
What is the InChIKey of 13,13-dimethyl-6-(2-methylphenyl)-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one?
The InChIKey is SWRXAXDEVFTGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-11-6-4-5-7-15(11)22-17(23)13-8-12-10-24-19(2,3)9-14(12)20-16(13)21-18(22)25/h4-8H,9-10H2,1-3H3,(H,20,21,25).
What are the key properties of 13,13-dimethyl-6-(2-methylphenyl)-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-(2-methylphenyl)-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 3.60, 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-(2-methylphenyl)-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 5453524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).