5-(4-methoxyphenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C19H17N3O2S — CID 24844996

IUPAC5-(4-methoxyphenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCOc1ccc(-n2c(C)nc3c(sc4nc(C)cc(C)c43)c2=O)cc1
InChIInChI=1S/C19H17N3O2S/c1-10-9-11(2)20-18-15(10)16-17(25-18)19(23)22(12(3)21-16)13-5-7-14(24-4)8-6-13/h5-9H,1-4H3
InChIKeyGKFPHGGRBUMVLF-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.93
Rot. Bonds2

About 5-(4-methoxyphenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

5-(4-methoxyphenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 24844996) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID24844996
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name5-(4-methoxyphenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCOc1ccc(-n2c(C)nc3c(sc4nc(C)cc(C)c43)c2=O)cc1
InChIInChI=1S/C19H17N3O2S/c1-10-9-11(2)20-18-15(10)16-17(25-18)19(23)22(12(3)21-16)13-5-7-14(24-4)8-6-13/h5-9H,1-4H3
InChIKeyGKFPHGGRBUMVLF-UHFFFAOYSA-N
XLogP3.93
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(4-methoxyphenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 5-(4-methoxyphenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 24844996) is 5-(4-methoxyphenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 5-(4-methoxyphenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is COc1ccc(-n2c(C)nc3c(sc4nc(C)cc(C)c43)c2=O)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is GKFPHGGRBUMVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-10-9-11(2)20-18-15(10)16-17(25-18)19(23)22(12(3)21-16)13-5-7-14(24-4)8-6-13/h5-9H,1-4H3.
What are the key properties of 5-(4-methoxyphenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
5-(4-methoxyphenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 351.43 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 24844996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).