11-acetyl-5-benzylsulfanyl-4-(3-chloro-4-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C25H22ClN3O2S2 — CID 22424164

About 11-acetyl-5-benzylsulfanyl-4-(3-chloro-4-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

11-acetyl-5-benzylsulfanyl-4-(3-chloro-4-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 22424164) has the molecular formula C25H22ClN3O2S2 and a molecular weight of 496.06 g/mol. Its IUPAC name is 11-acetyl-5-benzylsulfanyl-4-(3-chloro-4-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

• Compound Name: 11-acetyl-5-benzylsulfanyl-4-(3-chloro-4-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• PubChem CID: 22424164
• Molecular Formula: C25H22ClN3O2S2
• Molecular Weight: 496.06 g/mol
• Exact Mass: 495.08
• IUPAC Name: 11-acetyl-5-benzylsulfanyl-4-(3-chloro-4-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• SMILES: CC(=O)N1CCc2c(sc3nc(SCc4ccccc4)n(-c4ccc(C)c(Cl)c4)c(=O)c23)C1
• InChI: InChI=1S/C25H22ClN3O2S2/c1-15-8-9-18(12-20(15)26)29-24(31)22-19-10-11-28(16(2)30)13-21(19)33-23(22)27-25(29)32-14-17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3
• InChIKey: AWNMBEMTVFHFHP-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 55.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.06
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 11-acetyl-5-benzylsulfanyl-4-(3-chloro-4-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The IUPAC name of 11-acetyl-5-benzylsulfanyl-4-(3-chloro-4-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 22424164) is 11-acetyl-5-benzylsulfanyl-4-(3-chloro-4-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

What is the SMILES notation for 11-acetyl-5-benzylsulfanyl-4-(3-chloro-4-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The canonical SMILES for 11-acetyl-5-benzylsulfanyl-4-(3-chloro-4-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CC(=O)N1CCc2c(sc3nc(SCc4ccccc4)n(-c4ccc(C)c(Cl)c4)c(=O)c23)C1.

What is the InChIKey of 11-acetyl-5-benzylsulfanyl-4-(3-chloro-4-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The InChIKey is AWNMBEMTVFHFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2S2/c1-15-8-9-18(12-20(15)26)29-24(31)22-19-10-11-28(16(2)30)13-21(19)33-23(22)27-25(29)32-14-17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3.

What are the key properties of 11-acetyl-5-benzylsulfanyl-4-(3-chloro-4-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

11-acetyl-5-benzylsulfanyl-4-(3-chloro-4-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 496.06 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-acetyl-5-benzylsulfanyl-4-(3-chloro-4-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 22424164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).