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]-N-(3-methylphenyl)acetamide

C30H25N3O5S2 — CID 19249288

About 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]-N-(3-methylphenyl)acetamide

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]-N-(3-methylphenyl)acetamide (PubChem CID 19249288) has the molecular formula C30H25N3O5S2 and a molecular weight of 571.68 g/mol. Its IUPAC name is 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]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 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]-N-(3-methylphenyl)acetamide
• PubChem CID: 19249288
• Molecular Formula: C30H25N3O5S2
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.12
• IUPAC Name: 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]-N-(3-methylphenyl)acetamide
• SMILES: COc1ccccc1[C@@H]1c2sc(=O)n(CC(=O)Nc3cccc(C)c3)c2S[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12
• InChI: InChI=1S/C30H25N3O5S2/c1-17-9-8-10-18(15-17)31-22(34)16-32-29-26(40-30(32)37)23(20-13-6-7-14-21(20)38-2)24-25(39-29)28(36)33(27(24)35)19-11-4-3-5-12-19/h3-15,23-25H,16H2,1-2H3,(H,31,34)/t23-,24-,25+/m0/s1
• InChIKey: BJDBWWZFQWBNGK-CCDWMCETSA-N
• XLogP: 4.66
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	4.66
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 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]-N-(3-methylphenyl)acetamide?

The IUPAC name of 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]-N-(3-methylphenyl)acetamide (CID 19249288) is 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]-N-(3-methylphenyl)acetamide.

What is the SMILES notation for 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]-N-(3-methylphenyl)acetamide?

The canonical SMILES for 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]-N-(3-methylphenyl)acetamide is COc1ccccc1[C@@H]1c2sc(=O)n(CC(=O)Nc3cccc(C)c3)c2S[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12.

What is the InChIKey of 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]-N-(3-methylphenyl)acetamide?

The InChIKey is BJDBWWZFQWBNGK-CCDWMCETSA-N. The full InChI is InChI=1S/C30H25N3O5S2/c1-17-9-8-10-18(15-17)31-22(34)16-32-29-26(40-30(32)37)23(20-13-6-7-14-21(20)38-2)24-25(39-29)28(36)33(27(24)35)19-11-4-3-5-12-19/h3-15,23-25H,16H2,1-2H3,(H,31,34)/t23-,24-,25+/m0/s1.

What are the key properties of 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]-N-(3-methylphenyl)acetamide?

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]-N-(3-methylphenyl)acetamide has a molecular weight of 571.68 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 19249288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).