5-[2-(dimethylamino)ethylsulfanyl]-10,12-dimethyl-7-phenyl-3,4,6,8,10,12-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-11,13-dione

C19H21N7O2S — CID 42569976

IUPAC5-[2-(dimethylamino)ethylsulfanyl]-10,12-dimethyl-7-phenyl-3,4,6,8,10,12-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-11,13-dione
SMILESCN(C)CCSc1nnc2c3c(=O)n(C)c(=O)n(C)c3nc(-c3ccccc3)n12
InChIInChI=1S/C19H21N7O2S/c1-23(2)10-11-29-18-22-21-16-13-15(24(3)19(28)25(4)17(13)27)20-14(26(16)18)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3
InChIKeyJQSUJPQGKPSHNL-UHFFFAOYSA-N
MW411.49 g/mol
LogP1.00
Rot. Bonds5

About 5-[2-(dimethylamino)ethylsulfanyl]-10,12-dimethyl-7-phenyl-3,4,6,8,10,12-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-11,13-dione

5-[2-(dimethylamino)ethylsulfanyl]-10,12-dimethyl-7-phenyl-3,4,6,8,10,12-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-11,13-dione (PubChem CID 42569976) has the molecular formula C19H21N7O2S and a molecular weight of 411.49 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethylsulfanyl]-10,12-dimethyl-7-phenyl-3,4,6,8,10,12-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-11,13-dione.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethylsulfanyl]-10,12-dimethyl-7-phenyl-3,4,6,8,10,12-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-11,13-dione
PubChem CID42569976
Molecular FormulaC19H21N7O2S
Molecular Weight411.49 g/mol
Exact Mass411.15
IUPAC Name5-[2-(dimethylamino)ethylsulfanyl]-10,12-dimethyl-7-phenyl-3,4,6,8,10,12-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-11,13-dione
SMILESCN(C)CCSc1nnc2c3c(=O)n(C)c(=O)n(C)c3nc(-c3ccccc3)n12
InChIInChI=1S/C19H21N7O2S/c1-23(2)10-11-29-18-22-21-16-13-15(24(3)19(28)25(4)17(13)27)20-14(26(16)18)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3
InChIKeyJQSUJPQGKPSHNL-UHFFFAOYSA-N
XLogP1.00
TPSA90.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-[2-(dimethylamino)ethylsulfanyl]-10,12-dimethyl-7-phenyl-3,4,6,8,10,12-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-11,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethylsulfanyl]-10,12-dimethyl-7-phenyl-3,4,6,8,10,12-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-11,13-dione?
The IUPAC name of 5-[2-(dimethylamino)ethylsulfanyl]-10,12-dimethyl-7-phenyl-3,4,6,8,10,12-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-11,13-dione (CID 42569976) is 5-[2-(dimethylamino)ethylsulfanyl]-10,12-dimethyl-7-phenyl-3,4,6,8,10,12-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-11,13-dione.
What is the SMILES notation for 5-[2-(dimethylamino)ethylsulfanyl]-10,12-dimethyl-7-phenyl-3,4,6,8,10,12-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-11,13-dione?
The canonical SMILES for 5-[2-(dimethylamino)ethylsulfanyl]-10,12-dimethyl-7-phenyl-3,4,6,8,10,12-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-11,13-dione is CN(C)CCSc1nnc2c3c(=O)n(C)c(=O)n(C)c3nc(-c3ccccc3)n12.
What is the InChIKey of 5-[2-(dimethylamino)ethylsulfanyl]-10,12-dimethyl-7-phenyl-3,4,6,8,10,12-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-11,13-dione?
The InChIKey is JQSUJPQGKPSHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2S/c1-23(2)10-11-29-18-22-21-16-13-15(24(3)19(28)25(4)17(13)27)20-14(26(16)18)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3.
What are the key properties of 5-[2-(dimethylamino)ethylsulfanyl]-10,12-dimethyl-7-phenyl-3,4,6,8,10,12-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-11,13-dione?
5-[2-(dimethylamino)ethylsulfanyl]-10,12-dimethyl-7-phenyl-3,4,6,8,10,12-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-11,13-dione has a molecular weight of 411.49 g/mol, XLogP of 1.00, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethylsulfanyl]-10,12-dimethyl-7-phenyl-3,4,6,8,10,12-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-11,13-dione is sourced from PubChem (CID 42569976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).