13-methyl-5,11-diphenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one

C22H15N3OS2 — CID 101005680

IUPAC13-methyl-5,11-diphenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
SMILESCc1cc(-c2ccccc2)nc2sc3c(=O)n(-c4ccccc4)c(=S)[nH]c3c12
InChIInChI=1S/C22H15N3OS2/c1-13-12-16(14-8-4-2-5-9-14)23-20-17(13)18-19(28-20)21(26)25(22(27)24-18)15-10-6-3-7-11-15/h2-12H,1H3,(H,24,27)
InChIKeyXQGSLCORCRSPCW-UHFFFAOYSA-N
MW401.52 g/mol
LogP5.63
Rot. Bonds2

About 13-methyl-5,11-diphenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one

13-methyl-5,11-diphenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one (PubChem CID 101005680) has the molecular formula C22H15N3OS2 and a molecular weight of 401.52 g/mol. Its IUPAC name is 13-methyl-5,11-diphenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one.

Molecular Properties

Compound Name13-methyl-5,11-diphenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
PubChem CID101005680
Molecular FormulaC22H15N3OS2
Molecular Weight401.52 g/mol
Exact Mass401.07
IUPAC Name13-methyl-5,11-diphenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
SMILESCc1cc(-c2ccccc2)nc2sc3c(=O)n(-c4ccccc4)c(=S)[nH]c3c12
InChIInChI=1S/C22H15N3OS2/c1-13-12-16(14-8-4-2-5-9-14)23-20-17(13)18-19(28-20)21(26)25(22(27)24-18)15-10-6-3-7-11-15/h2-12H,1H3,(H,24,27)
InChIKeyXQGSLCORCRSPCW-UHFFFAOYSA-N
XLogP5.63
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.52
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13-methyl-5,11-diphenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one with MolForge

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Related Compounds

11-(4-methoxyphenyl)-5-(3-methylphenyl)-13-phenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
CID 10577547
5,13-diphenyl-4,14-bis(sulfanylidene)-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),11(16)-triene-6,12-dione
CID 15475068
9-methyl-14-(4-phenyl-1,3-thiazol-2-yl)-13-sulfanylidene-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one
CID 10671581
11-(4-methylphenyl)-4-methylsulfanyl-5,13-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 10624953
4-methyl-6-phenyl-[1,2]thiazolo[5,4-b]pyridin-3-one
CID 12933993
3-(2,6-dimethylphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 5157838
11,13-dimethyl-4-oxo-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-5-carbonitrile
CID 172635295
8-methyl-3-phenyl-2-sulfanylidene-1H-pyrimido[5,4-c]cinnolin-4-one
CID 134914738
4,5-dimethyl-10-phenyl-11-sulfanylidene-6-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 102428147
2,3,6-triphenylpyrimidin-4-one
CID 13280772
7-(4-chlorophenyl)-3-(2-methoxyphenyl)-5-phenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
CID 100991287
3,6-diphenyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 15733471

Frequently Asked Questions

What is the IUPAC name of 13-methyl-5,11-diphenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
The IUPAC name of 13-methyl-5,11-diphenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one (CID 101005680) is 13-methyl-5,11-diphenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one.
What is the SMILES notation for 13-methyl-5,11-diphenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
The canonical SMILES for 13-methyl-5,11-diphenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one is Cc1cc(-c2ccccc2)nc2sc3c(=O)n(-c4ccccc4)c(=S)[nH]c3c12.
What is the InChIKey of 13-methyl-5,11-diphenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
The InChIKey is XQGSLCORCRSPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3OS2/c1-13-12-16(14-8-4-2-5-9-14)23-20-17(13)18-19(28-20)21(26)25(22(27)24-18)15-10-6-3-7-11-15/h2-12H,1H3,(H,24,27).
What are the key properties of 13-methyl-5,11-diphenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
13-methyl-5,11-diphenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one has a molecular weight of 401.52 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-5,11-diphenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one is sourced from PubChem (CID 101005680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).