6-methyl-8-(4-methylsulfanylphenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione

C22H17N5O2S — CID 135653384

IUPAC6-methyl-8-(4-methylsulfanylphenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
SMILESCSc1ccc(-c2c3c(C)nn(-c4ccccc4)c3nc3[nH]c(=O)[nH]c(=O)c23)cc1
InChIInChI=1S/C22H17N5O2S/c1-12-16-17(13-8-10-15(30-2)11-9-13)18-19(24-22(29)25-21(18)28)23-20(16)27(26-12)14-6-4-3-5-7-14/h3-11H,1-2H3,(H2,23,24,25,28,29)
InChIKeyDFANCYQUTNXHCG-UHFFFAOYSA-N
MW415.48 g/mol
LogP3.65
Rot. Bonds3

About 6-methyl-8-(4-methylsulfanylphenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione

6-methyl-8-(4-methylsulfanylphenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione (PubChem CID 135653384) has the molecular formula C22H17N5O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is 6-methyl-8-(4-methylsulfanylphenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione.

Molecular Properties

Compound Name6-methyl-8-(4-methylsulfanylphenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
PubChem CID135653384
Molecular FormulaC22H17N5O2S
Molecular Weight415.48 g/mol
Exact Mass415.11
IUPAC Name6-methyl-8-(4-methylsulfanylphenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
SMILESCSc1ccc(-c2c3c(C)nn(-c4ccccc4)c3nc3[nH]c(=O)[nH]c(=O)c23)cc1
InChIInChI=1S/C22H17N5O2S/c1-12-16-17(13-8-10-15(30-2)11-9-13)18-19(24-22(29)25-21(18)28)23-20(16)27(26-12)14-6-4-3-5-7-14/h3-11H,1-2H3,(H2,23,24,25,28,29)
InChIKeyDFANCYQUTNXHCG-UHFFFAOYSA-N
XLogP3.65
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-methyl-8-(4-methylsulfanylphenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-8-(4-methylsulfanylphenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione?
The IUPAC name of 6-methyl-8-(4-methylsulfanylphenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione (CID 135653384) is 6-methyl-8-(4-methylsulfanylphenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione.
What is the SMILES notation for 6-methyl-8-(4-methylsulfanylphenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione?
The canonical SMILES for 6-methyl-8-(4-methylsulfanylphenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione is CSc1ccc(-c2c3c(C)nn(-c4ccccc4)c3nc3[nH]c(=O)[nH]c(=O)c23)cc1.
What is the InChIKey of 6-methyl-8-(4-methylsulfanylphenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione?
The InChIKey is DFANCYQUTNXHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2S/c1-12-16-17(13-8-10-15(30-2)11-9-13)18-19(24-22(29)25-21(18)28)23-20(16)27(26-12)14-6-4-3-5-7-14/h3-11H,1-2H3,(H2,23,24,25,28,29).
What are the key properties of 6-methyl-8-(4-methylsulfanylphenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione?
6-methyl-8-(4-methylsulfanylphenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione has a molecular weight of 415.48 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-8-(4-methylsulfanylphenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione is sourced from PubChem (CID 135653384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).