(5S)-11-benzyl-5-(2,6-dichlorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C22H19Cl2N3OS — CID 40796495

About (5S)-11-benzyl-5-(2,6-dichlorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

(5S)-11-benzyl-5-(2,6-dichlorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 40796495) has the molecular formula C22H19Cl2N3OS and a molecular weight of 444.39 g/mol. Its IUPAC name is (5S)-11-benzyl-5-(2,6-dichlorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

• Compound Name: (5S)-11-benzyl-5-(2,6-dichlorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• PubChem CID: 40796495
• Molecular Formula: C22H19Cl2N3OS
• Molecular Weight: 444.39 g/mol
• Exact Mass: 443.06
• IUPAC Name: (5S)-11-benzyl-5-(2,6-dichlorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• SMILES: O=C1N[C@H](c2c(Cl)cccc2Cl)Nc2sc3c(c21)CCN(Cc1ccccc1)C3
• InChI: InChI=1S/C22H19Cl2N3OS/c23-15-7-4-8-16(24)19(15)20-25-21(28)18-14-9-10-27(11-13-5-2-1-3-6-13)12-17(14)29-22(18)26-20/h1-8,20,26H,9-12H2,(H,25,28)/t20-/m0/s1
• InChIKey: PNOSBHMWSPWLBJ-FQEVSTJZSA-N
• XLogP: 5.47
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.39
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5S)-11-benzyl-5-(2,6-dichlorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The IUPAC name of (5S)-11-benzyl-5-(2,6-dichlorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 40796495) is (5S)-11-benzyl-5-(2,6-dichlorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

What is the SMILES notation for (5S)-11-benzyl-5-(2,6-dichlorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The canonical SMILES for (5S)-11-benzyl-5-(2,6-dichlorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is O=C1N[C@H](c2c(Cl)cccc2Cl)Nc2sc3c(c21)CCN(Cc1ccccc1)C3.

What is the InChIKey of (5S)-11-benzyl-5-(2,6-dichlorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The InChIKey is PNOSBHMWSPWLBJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19Cl2N3OS/c23-15-7-4-8-16(24)19(15)20-25-21(28)18-14-9-10-27(11-13-5-2-1-3-6-13)12-17(14)29-22(18)26-20/h1-8,20,26H,9-12H2,(H,25,28)/t20-/m0/s1.

What are the key properties of (5S)-11-benzyl-5-(2,6-dichlorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

(5S)-11-benzyl-5-(2,6-dichlorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 444.39 g/mol, XLogP of 5.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-11-benzyl-5-(2,6-dichlorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 40796495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).