10-(4-methylsulfanylphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione

C15H13N5O2S — CID 135413755

IUPAC10-(4-methylsulfanylphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
SMILESCSc1ccc(C2CC(=O)Nc3c2c(=O)[nH]c2ncnn32)cc1
InChIInChI=1S/C15H13N5O2S/c1-23-9-4-2-8(3-5-9)10-6-11(21)18-13-12(10)14(22)19-15-16-7-17-20(13)15/h2-5,7,10H,6H2,1H3,(H,18,21)(H,16,17,19,22)
InChIKeyILKVPRDTONECIW-UHFFFAOYSA-N
MW327.37 g/mol
LogP1.61
Rot. Bonds2

About 10-(4-methylsulfanylphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione

10-(4-methylsulfanylphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione (PubChem CID 135413755) has the molecular formula C15H13N5O2S and a molecular weight of 327.37 g/mol. Its IUPAC name is 10-(4-methylsulfanylphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione.

Molecular Properties

Compound Name10-(4-methylsulfanylphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
PubChem CID135413755
Molecular FormulaC15H13N5O2S
Molecular Weight327.37 g/mol
Exact Mass327.08
IUPAC Name10-(4-methylsulfanylphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
SMILESCSc1ccc(C2CC(=O)Nc3c2c(=O)[nH]c2ncnn32)cc1
InChIInChI=1S/C15H13N5O2S/c1-23-9-4-2-8(3-5-9)10-6-11(21)18-13-12(10)14(22)19-15-16-7-17-20(13)15/h2-5,7,10H,6H2,1H3,(H,18,21)(H,16,17,19,22)
InChIKeyILKVPRDTONECIW-UHFFFAOYSA-N
XLogP1.61
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-phenyl-6,9-dihydropyrido[3,2-e][1,2,4]triazolo[1,5-a]pyrimidine-5,8(4H,7H)-dione
CID 135413661
6-(4-ethylphenyl)-4-methyl-6,9-dihydropyrido[3,2-e][1,2,4]triazolo[1,5-a]pyrimidine-5,8(4H,7H)-dione
CID 5299392
6-(3-fluorophenyl)-4-methyl-6,9-dihydropyrido[3,2-e][1,2,4]triazolo[1,5-a]pyrimidine-5,8(4H,7H)-dione
CID 5299155
6-(4-fluorophenyl)-4-methyl-6,9-dihydropyrido[3,2-e][1,2,4]triazolo[1,5-a]pyrimidine-5,8(4H,7H)-dione
CID 5299331
6-(3-fluorophenyl)-6,9-dihydropyrido[3,2-e][1,2,4]triazolo[1,5-a]pyrimidine-5,8(4H,7H)-dione
CID 135413681
6,6-dimethyl-9-[4-(methylsulfanyl)phenyl]-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 3783765
9-[4-(methylsulfanyl)phenyl]-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 5202401
6-(2-fluorophenyl)-6,9-dihydropyrido[3,2-e][1,2,4]triazolo[1,5-a]pyrimidine-5,8(4H,7H)-dione
CID 135413701
6-(2-fluorophenyl)-4-methyl-6,9-dihydropyrido[3,2-e][1,2,4]triazolo[1,5-a]pyrimidine-5,8(4H,7H)-dione
CID 5299347
6-(2,6-difluoro-4-methylsulfanylphenyl)-7-hydroxy-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 141075812
(10S)-10-(3-fluorophenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
CID 7335808
(10R)-10-(3-fluorophenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
CID 7335809

Frequently Asked Questions

What is the IUPAC name of 10-(4-methylsulfanylphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
The IUPAC name of 10-(4-methylsulfanylphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione (CID 135413755) is 10-(4-methylsulfanylphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione.
What is the SMILES notation for 10-(4-methylsulfanylphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
The canonical SMILES for 10-(4-methylsulfanylphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione is CSc1ccc(C2CC(=O)Nc3c2c(=O)[nH]c2ncnn32)cc1.
What is the InChIKey of 10-(4-methylsulfanylphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
The InChIKey is ILKVPRDTONECIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2S/c1-23-9-4-2-8(3-5-9)10-6-11(21)18-13-12(10)14(22)19-15-16-7-17-20(13)15/h2-5,7,10H,6H2,1H3,(H,18,21)(H,16,17,19,22).
What are the key properties of 10-(4-methylsulfanylphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
10-(4-methylsulfanylphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione has a molecular weight of 327.37 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methylsulfanylphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione is sourced from PubChem (CID 135413755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).