13-methyl-11-(4-phenylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione

C21H14N4O2S — CID 11494754

IUPAC13-methyl-11-(4-phenylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
SMILESCc1nc(-c2ccc(-c3ccccc3)cc2)nc2sc3c(=O)[nH]c(=O)[nH]c3c12
InChIInChI=1S/C21H14N4O2S/c1-11-15-16-17(19(26)25-21(27)23-16)28-20(15)24-18(22-11)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3,(H2,23,25,26,27)
InChIKeyAIIWACFXWMHKPM-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.86
Rot. Bonds2

About 13-methyl-11-(4-phenylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione

13-methyl-11-(4-phenylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione (PubChem CID 11494754) has the molecular formula C21H14N4O2S and a molecular weight of 386.44 g/mol. Its IUPAC name is 13-methyl-11-(4-phenylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione.

Molecular Properties

Compound Name13-methyl-11-(4-phenylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
PubChem CID11494754
Molecular FormulaC21H14N4O2S
Molecular Weight386.44 g/mol
Exact Mass386.08
IUPAC Name13-methyl-11-(4-phenylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
SMILESCc1nc(-c2ccc(-c3ccccc3)cc2)nc2sc3c(=O)[nH]c(=O)[nH]c3c12
InChIInChI=1S/C21H14N4O2S/c1-11-15-16-17(19(26)25-21(27)23-16)28-20(15)24-18(22-11)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3,(H2,23,25,26,27)
InChIKeyAIIWACFXWMHKPM-UHFFFAOYSA-N
XLogP3.86
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 13-methyl-11-(4-phenylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione with MolForge

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

Launch Full Analysis

Related Compounds

13-methyl-11-thiophen-2-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
CID 143172141
11-(4-bromo-2-fluorophenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
CID 11632855
7-phenyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 10354458
12-pyridin-3-yl-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride
CID 142642104
11,13-dimethyl-12-phenyldiazenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
CID 10021886
1,1'-biphenyl;7,9-dihydro-3H-purine-2,6,8-trione
CID 174945142
6-ethoxy-13-methyl-11-(4-phenylphenyl)-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 59755131
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
4,5,6-trimethyl-2-phenylpyrimidine
CID 21336303
3-phenyl-4H-[1,2]oxazolo[4,5-d]pyrimidine-5,7-dione
CID 134908518
12-acetyl-13-(4-chlorophenyl)-11-methyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
CID 11211789
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

Frequently Asked Questions

What is the IUPAC name of 13-methyl-11-(4-phenylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione?
The IUPAC name of 13-methyl-11-(4-phenylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione (CID 11494754) is 13-methyl-11-(4-phenylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione.
What is the SMILES notation for 13-methyl-11-(4-phenylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione?
The canonical SMILES for 13-methyl-11-(4-phenylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione is Cc1nc(-c2ccc(-c3ccccc3)cc2)nc2sc3c(=O)[nH]c(=O)[nH]c3c12.
What is the InChIKey of 13-methyl-11-(4-phenylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione?
The InChIKey is AIIWACFXWMHKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O2S/c1-11-15-16-17(19(26)25-21(27)23-16)28-20(15)24-18(22-11)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3,(H2,23,25,26,27).
What are the key properties of 13-methyl-11-(4-phenylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione?
13-methyl-11-(4-phenylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione has a molecular weight of 386.44 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-11-(4-phenylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione is sourced from PubChem (CID 11494754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).