2-[8-(2,3-dichlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide

C30H23Cl2N3O5S2 — CID 43847910

About 2-[8-(2,3-dichlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide

2-[8-(2,3-dichlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide (PubChem CID 43847910) has the molecular formula C30H23Cl2N3O5S2 and a molecular weight of 640.57 g/mol. Its IUPAC name is 2-[8-(2,3-dichlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[8-(2,3-dichlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 43847910
• Molecular Formula: C30H23Cl2N3O5S2
• Molecular Weight: 640.57 g/mol
• Exact Mass: 639.05
• IUPAC Name: 2-[8-(2,3-dichlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide
• SMILES: COc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(C)cc4)C(c4cccc(Cl)c4Cl)C3C2=O)cc1
• InChI: InChI=1S/C30H23Cl2N3O5S2/c1-15-6-8-16(9-7-15)33-21(36)14-34-29-26(42-30(34)39)22(19-4-3-5-20(31)24(19)32)23-25(41-29)28(38)35(27(23)37)17-10-12-18(40-2)13-11-17/h3-13,22-23,25H,14H2,1-2H3,(H,33,36)
• InChIKey: PJBICRIVTMRYBB-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.57
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-(2,3-dichlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[8-(2,3-dichlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide (CID 43847910) is 2-[8-(2,3-dichlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[8-(2,3-dichlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[8-(2,3-dichlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide is COc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(C)cc4)C(c4cccc(Cl)c4Cl)C3C2=O)cc1.

What is the InChIKey of 2-[8-(2,3-dichlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide?

The InChIKey is PJBICRIVTMRYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2N3O5S2/c1-15-6-8-16(9-7-15)33-21(36)14-34-29-26(42-30(34)39)22(19-4-3-5-20(31)24(19)32)23-25(41-29)28(38)35(27(23)37)17-10-12-18(40-2)13-11-17/h3-13,22-23,25H,14H2,1-2H3,(H,33,36).

What are the key properties of 2-[8-(2,3-dichlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide?

2-[8-(2,3-dichlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 640.57 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(2,3-dichlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 43847910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).