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

C18H16N4OS — CID 11515548

IUPAC13-(dimethylamino)-5-(4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1ccc(-n2cnc3c(sc4cncc(N(C)C)c43)c2=O)cc1
InChIInChI=1S/C18H16N4OS/c1-11-4-6-12(7-5-11)22-10-20-16-15-13(21(2)3)8-19-9-14(15)24-17(16)18(22)23/h4-10H,1-3H3
InChIKeyLPWKFUVWWQYLOD-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.37
Rot. Bonds2

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

13-(dimethylamino)-5-(4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 11515548) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 13-(dimethylamino)-5-(4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name13-(dimethylamino)-5-(4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID11515548
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name13-(dimethylamino)-5-(4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1ccc(-n2cnc3c(sc4cncc(N(C)C)c43)c2=O)cc1
InChIInChI=1S/C18H16N4OS/c1-11-4-6-12(7-5-11)22-10-20-16-15-13(21(2)3)8-19-9-14(15)24-17(16)18(22)23/h4-10H,1-3H3
InChIKeyLPWKFUVWWQYLOD-UHFFFAOYSA-N
XLogP3.37
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-(dimethylamino)-5-(4-methylphenyl)-8-thia-3,5,11-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 13-(dimethylamino)-5-(4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 13-(dimethylamino)-5-(4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 11515548) is 13-(dimethylamino)-5-(4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 13-(dimethylamino)-5-(4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 13-(dimethylamino)-5-(4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is Cc1ccc(-n2cnc3c(sc4cncc(N(C)C)c43)c2=O)cc1.
What is the InChIKey of 13-(dimethylamino)-5-(4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is LPWKFUVWWQYLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-11-4-6-12(7-5-11)22-10-20-16-15-13(21(2)3)8-19-9-14(15)24-17(16)18(22)23/h4-10H,1-3H3.
What are the key properties of 13-(dimethylamino)-5-(4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
13-(dimethylamino)-5-(4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 336.42 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(dimethylamino)-5-(4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 11515548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).