N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide

C29H21Cl2N3O5S2 — CID 19249363

About N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide

N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 19249363) has the molecular formula C29H21Cl2N3O5S2 and a molecular weight of 626.54 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• PubChem CID: 19249363
• Molecular Formula: C29H21Cl2N3O5S2
• Molecular Weight: 626.54 g/mol
• Exact Mass: 625.03
• IUPAC Name: N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• SMILES: COc1ccccc1[C@@H]1c2sc(=O)n(CC(=O)Nc3ccc(Cl)c(Cl)c3)c2S[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12
• InChI: InChI=1S/C29H21Cl2N3O5S2/c1-39-20-10-6-5-9-17(20)22-23-24(27(37)34(26(23)36)16-7-3-2-4-8-16)40-28-25(22)41-29(38)33(28)14-21(35)32-15-11-12-18(30)19(31)13-15/h2-13,22-24H,14H2,1H3,(H,32,35)/t22-,23-,24+/m0/s1
• InChIKey: XMGIJKJGBCGRRR-KMDXXIMOSA-N
• XLogP: 5.66
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.54
LogP ≤ 5	5.66
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 N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?

The IUPAC name of N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 19249363) is N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?

The canonical SMILES for N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is COc1ccccc1[C@@H]1c2sc(=O)n(CC(=O)Nc3ccc(Cl)c(Cl)c3)c2S[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12.

What is the InChIKey of N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?

The InChIKey is XMGIJKJGBCGRRR-KMDXXIMOSA-N. The full InChI is InChI=1S/C29H21Cl2N3O5S2/c1-39-20-10-6-5-9-17(20)22-23-24(27(37)34(26(23)36)16-7-3-2-4-8-16)40-28-25(22)41-29(38)33(28)14-21(35)32-15-11-12-18(30)19(31)13-15/h2-13,22-24H,14H2,1H3,(H,32,35)/t22-,23-,24+/m0/s1.

What are the key properties of N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?

N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide has a molecular weight of 626.54 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is sourced from PubChem (CID 19249363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).