3,4,8-trimethyl-12-(2-methylphenoxy)-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one

C25H21N3O2S — CID 11532006

IUPAC3,4,8-trimethyl-12-(2-methylphenoxy)-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
SMILESCc1ccccc1Oc1nc2c(c(C)nc3sc(C)c(C)c32)c(=O)n1-c1ccccc1
InChIInChI=1S/C25H21N3O2S/c1-14-10-8-9-13-19(14)30-25-27-22-20-15(2)17(4)31-23(20)26-16(3)21(22)24(29)28(25)18-11-6-5-7-12-18/h5-13H,1-4H3
InChIKeyMHHHHOKGJBDVQH-UHFFFAOYSA-N
MW427.53 g/mol
LogP6.02
Rot. Bonds3

About 3,4,8-trimethyl-12-(2-methylphenoxy)-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one

3,4,8-trimethyl-12-(2-methylphenoxy)-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one (PubChem CID 11532006) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 3,4,8-trimethyl-12-(2-methylphenoxy)-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one.

Molecular Properties

Compound Name3,4,8-trimethyl-12-(2-methylphenoxy)-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
PubChem CID11532006
Molecular FormulaC25H21N3O2S
Molecular Weight427.53 g/mol
Exact Mass427.14
IUPAC Name3,4,8-trimethyl-12-(2-methylphenoxy)-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
SMILESCc1ccccc1Oc1nc2c(c(C)nc3sc(C)c(C)c32)c(=O)n1-c1ccccc1
InChIInChI=1S/C25H21N3O2S/c1-14-10-8-9-13-19(14)30-25-27-22-20-15(2)17(4)31-23(20)26-16(3)21(22)24(29)28(25)18-11-6-5-7-12-18/h5-13H,1-4H3
InChIKeyMHHHHOKGJBDVQH-UHFFFAOYSA-N
XLogP6.02
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,4,8-trimethyl-12-(2-methylphenoxy)-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one with MolForge

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Related Compounds

12-(2-chloro-5-methylphenoxy)-3,4,8-trimethyl-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
CID 11691176
12-(3-fluorophenoxy)-3,4,8-trimethyl-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
CID 11697702
12-(2-chloro-4-fluorophenoxy)-11-(4-chlorophenyl)-3,4,8-trimethyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
CID 102318917
11-(4-chlorophenyl)-12-(dipropylamino)-3,4,8-trimethyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
CID 102318916
2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-methoxy-2,5-dimethylphenyl)acetamide
CID 21380515
8-methyl-5-phenyl-4-(propylamino)-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one
CID 45375892
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
3-[4-(2-methylphenoxy)phenyl]-2-phenylquinazolin-4-one
CID 71318579
3-(4-methoxyphenyl)-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 1156299
3-(4-fluorophenyl)-2-(2-methoxyphenoxy)-7-methylthieno[3,2-d]pyrimidin-4-one
CID 24959370
5,6-dimethyl-3-phenyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 7452853
2-(2,3-dimethylphenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one
CID 24958271

Frequently Asked Questions

What is the IUPAC name of 3,4,8-trimethyl-12-(2-methylphenoxy)-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one?
The IUPAC name of 3,4,8-trimethyl-12-(2-methylphenoxy)-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one (CID 11532006) is 3,4,8-trimethyl-12-(2-methylphenoxy)-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one.
What is the SMILES notation for 3,4,8-trimethyl-12-(2-methylphenoxy)-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one?
The canonical SMILES for 3,4,8-trimethyl-12-(2-methylphenoxy)-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one is Cc1ccccc1Oc1nc2c(c(C)nc3sc(C)c(C)c32)c(=O)n1-c1ccccc1.
What is the InChIKey of 3,4,8-trimethyl-12-(2-methylphenoxy)-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one?
The InChIKey is MHHHHOKGJBDVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S/c1-14-10-8-9-13-19(14)30-25-27-22-20-15(2)17(4)31-23(20)26-16(3)21(22)24(29)28(25)18-11-6-5-7-12-18/h5-13H,1-4H3.
What are the key properties of 3,4,8-trimethyl-12-(2-methylphenoxy)-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one?
3,4,8-trimethyl-12-(2-methylphenoxy)-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one has a molecular weight of 427.53 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,8-trimethyl-12-(2-methylphenoxy)-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one is sourced from PubChem (CID 11532006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).