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

C19H15N3O2S — CID 2815314

IUPAC11,13-dimethyl-5-phenacyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)c3ccccc3)cnc12
InChIInChI=1S/C19H15N3O2S/c1-11-8-12(2)21-18-15(11)16-17(25-18)19(24)22(10-20-16)9-14(23)13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3
InChIKeyXZYWRLOTAFMTAN-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.51
Rot. Bonds3

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

11,13-dimethyl-5-phenacyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 2815314) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is 11,13-dimethyl-5-phenacyl-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 Name11,13-dimethyl-5-phenacyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID2815314
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC Name11,13-dimethyl-5-phenacyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)c3ccccc3)cnc12
InChIInChI=1S/C19H15N3O2S/c1-11-8-12(2)21-18-15(11)16-17(25-18)19(24)22(10-20-16)9-14(23)13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3
InChIKeyXZYWRLOTAFMTAN-UHFFFAOYSA-N
XLogP3.51
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11,13-dimethyl-5-phenacyl-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 11,13-dimethyl-5-phenacyl-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 11,13-dimethyl-5-phenacyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 2815314) is 11,13-dimethyl-5-phenacyl-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 11,13-dimethyl-5-phenacyl-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 11,13-dimethyl-5-phenacyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is Cc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)c3ccccc3)cnc12.
What is the InChIKey of 11,13-dimethyl-5-phenacyl-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 XZYWRLOTAFMTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S/c1-11-8-12(2)21-18-15(11)16-17(25-18)19(24)22(10-20-16)9-14(23)13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3.
What are the key properties of 11,13-dimethyl-5-phenacyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
11,13-dimethyl-5-phenacyl-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 349.42 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13-dimethyl-5-phenacyl-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 2815314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).