2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide

C20H16Cl3N3O2S2 — CID 2383500

About 2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide

2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide (PubChem CID 2383500) has the molecular formula C20H16Cl3N3O2S2 and a molecular weight of 500.86 g/mol. Its IUPAC name is 2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
• PubChem CID: 2383500
• Molecular Formula: C20H16Cl3N3O2S2
• Molecular Weight: 500.86 g/mol
• Exact Mass: 498.97
• IUPAC Name: 2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nc2sc3c(c2c1=O)CCC3
• InChI: InChI=1S/C20H16Cl3N3O2S2/c1-2-6-26-19(28)16-11-4-3-5-14(11)30-18(16)25-20(26)29-9-15(27)24-17-12(22)7-10(21)8-13(17)23/h2,7-8H,1,3-6,9H2,(H,24,27)
• InChIKey: WCELQPQBAMTENI-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.86
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?

The IUPAC name of 2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide (CID 2383500) is 2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide.

What is the SMILES notation for 2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?

The canonical SMILES for 2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide is C=CCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nc2sc3c(c2c1=O)CCC3.

What is the InChIKey of 2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?

The InChIKey is WCELQPQBAMTENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3N3O2S2/c1-2-6-26-19(28)16-11-4-3-5-14(11)30-18(16)25-20(26)29-9-15(27)24-17-12(22)7-10(21)8-13(17)23/h2,7-8H,1,3-6,9H2,(H,24,27).

What are the key properties of 2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?

2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide has a molecular weight of 500.86 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide is sourced from PubChem (CID 2383500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).