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

C30H23Cl2N3O5S2 — CID 19247465

About N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(4-methoxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-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-(4-methoxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 19247465) has the molecular formula C30H23Cl2N3O5S2 and a molecular weight of 640.57 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(4-methoxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-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-(4-methoxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• PubChem CID: 19247465
• Molecular Formula: C30H23Cl2N3O5S2
• Molecular Weight: 640.57 g/mol
• Exact Mass: 639.05
• IUPAC Name: N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(4-methoxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• SMILES: COc1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(Cl)c(Cl)c4)c3S[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]23)cc1
• InChI: InChI=1S/C30H23Cl2N3O5S2/c1-15-3-8-18(9-4-15)35-27(37)24-23(16-5-10-19(40-2)11-6-16)26-29(41-25(24)28(35)38)34(30(39)42-26)14-22(36)33-17-7-12-20(31)21(32)13-17/h3-13,23-25H,14H2,1-2H3,(H,33,36)/t23-,24-,25+/m0/s1
• InChIKey: JTYZGDBPOQWCHH-CCDWMCETSA-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 N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(4-methoxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-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-(4-methoxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 19247465) is N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(4-methoxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-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-(4-methoxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-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-(4-methoxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is COc1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(Cl)c(Cl)c4)c3S[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]23)cc1.

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

The InChIKey is JTYZGDBPOQWCHH-CCDWMCETSA-N. The full InChI is InChI=1S/C30H23Cl2N3O5S2/c1-15-3-8-18(9-4-15)35-27(37)24-23(16-5-10-19(40-2)11-6-16)26-29(41-25(24)28(35)38)34(30(39)42-26)14-22(36)33-17-7-12-20(31)21(32)13-17/h3-13,23-25H,14H2,1-2H3,(H,33,36)/t23-,24-,25+/m0/s1.

What are the key properties of N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(4-methoxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-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-(4-methoxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]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 N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(4-methoxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is sourced from PubChem (CID 19247465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).