13-(dimethylamino)-4-methyl-5-(4-methylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,12-tetraen-6-one

C19H20N4OS — CID 163486864

IUPAC13-(dimethylamino)-4-methyl-5-(4-methylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,12-tetraen-6-one
SMILESCc1ccc(-n2c(C)nc3c4c(sc3c2=O)NCC=C4N(C)C)cc1
InChIInChI=1S/C19H20N4OS/c1-11-5-7-13(8-6-11)23-12(2)21-16-15-14(22(3)4)9-10-20-18(15)25-17(16)19(23)24/h5-9,20H,10H2,1-4H3
InChIKeyCJGZJILLMDTKCW-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.39
Rot. Bonds2

About 13-(dimethylamino)-4-methyl-5-(4-methylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,12-tetraen-6-one

13-(dimethylamino)-4-methyl-5-(4-methylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,12-tetraen-6-one (PubChem CID 163486864) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 13-(dimethylamino)-4-methyl-5-(4-methylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,12-tetraen-6-one.

Molecular Properties

Compound Name13-(dimethylamino)-4-methyl-5-(4-methylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,12-tetraen-6-one
PubChem CID163486864
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name13-(dimethylamino)-4-methyl-5-(4-methylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,12-tetraen-6-one
SMILESCc1ccc(-n2c(C)nc3c4c(sc3c2=O)NCC=C4N(C)C)cc1
InChIInChI=1S/C19H20N4OS/c1-11-5-7-13(8-6-11)23-12(2)21-16-15-14(22(3)4)9-10-20-18(15)25-17(16)19(23)24/h5-9,20H,10H2,1-4H3
InChIKeyCJGZJILLMDTKCW-UHFFFAOYSA-N
XLogP3.39
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 13-(dimethylamino)-4-methyl-5-(4-methylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,12-tetraen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(dimethylamino)-4-methyl-5-(4-methylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,12-tetraen-6-one?
The IUPAC name of 13-(dimethylamino)-4-methyl-5-(4-methylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,12-tetraen-6-one (CID 163486864) is 13-(dimethylamino)-4-methyl-5-(4-methylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,12-tetraen-6-one.
What is the SMILES notation for 13-(dimethylamino)-4-methyl-5-(4-methylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,12-tetraen-6-one?
The canonical SMILES for 13-(dimethylamino)-4-methyl-5-(4-methylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,12-tetraen-6-one is Cc1ccc(-n2c(C)nc3c4c(sc3c2=O)NCC=C4N(C)C)cc1.
What is the InChIKey of 13-(dimethylamino)-4-methyl-5-(4-methylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,12-tetraen-6-one?
The InChIKey is CJGZJILLMDTKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-11-5-7-13(8-6-11)23-12(2)21-16-15-14(22(3)4)9-10-20-18(15)25-17(16)19(23)24/h5-9,20H,10H2,1-4H3.
What are the key properties of 13-(dimethylamino)-4-methyl-5-(4-methylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,12-tetraen-6-one?
13-(dimethylamino)-4-methyl-5-(4-methylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,12-tetraen-6-one has a molecular weight of 352.46 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(dimethylamino)-4-methyl-5-(4-methylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,12-tetraen-6-one is sourced from PubChem (CID 163486864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).