5-benzylsulfanyl-12-methyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one

C24H23N3OS2 — CID 23932065

IUPAC5-benzylsulfanyl-12-methyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
SMILESCc1ccc(-n2c(SCc3ccccc3)nc3c(=O)c4c(sc32)CN(C)CC4)cc1
InChIInChI=1S/C24H23N3OS2/c1-16-8-10-18(11-9-16)27-23-21(22(28)19-12-13-26(2)14-20(19)30-23)25-24(27)29-15-17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3
InChIKeyDJEZEWZEQXAXFS-UHFFFAOYSA-N
MW433.60 g/mol
LogP5.04
Rot. Bonds4

About 5-benzylsulfanyl-12-methyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one

5-benzylsulfanyl-12-methyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one (PubChem CID 23932065) has the molecular formula C24H23N3OS2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 5-benzylsulfanyl-12-methyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one.

Molecular Properties

Compound Name5-benzylsulfanyl-12-methyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
PubChem CID23932065
Molecular FormulaC24H23N3OS2
Molecular Weight433.60 g/mol
Exact Mass433.13
IUPAC Name5-benzylsulfanyl-12-methyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
SMILESCc1ccc(-n2c(SCc3ccccc3)nc3c(=O)c4c(sc32)CN(C)CC4)cc1
InChIInChI=1S/C24H23N3OS2/c1-16-8-10-18(11-9-16)27-23-21(22(28)19-12-13-26(2)14-20(19)30-23)25-24(27)29-15-17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3
InChIKeyDJEZEWZEQXAXFS-UHFFFAOYSA-N
XLogP5.04
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-benzylsulfanyl-12-methyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-12-methyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one?
The IUPAC name of 5-benzylsulfanyl-12-methyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one (CID 23932065) is 5-benzylsulfanyl-12-methyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one.
What is the SMILES notation for 5-benzylsulfanyl-12-methyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one?
The canonical SMILES for 5-benzylsulfanyl-12-methyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one is Cc1ccc(-n2c(SCc3ccccc3)nc3c(=O)c4c(sc32)CN(C)CC4)cc1.
What is the InChIKey of 5-benzylsulfanyl-12-methyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one?
The InChIKey is DJEZEWZEQXAXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3OS2/c1-16-8-10-18(11-9-16)27-23-21(22(28)19-12-13-26(2)14-20(19)30-23)25-24(27)29-15-17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3.
What are the key properties of 5-benzylsulfanyl-12-methyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one?
5-benzylsulfanyl-12-methyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one has a molecular weight of 433.60 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-12-methyl-4-(4-methylphenyl)-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one is sourced from PubChem (CID 23932065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).