2-[(1S,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-11-(4-nitrophenyl)-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

C30H24N4O8S2 — CID 18862534

About 2-[(1S,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-11-(4-nitrophenyl)-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-[(1S,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-11-(4-nitrophenyl)-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 18862534) has the molecular formula C30H24N4O8S2 and a molecular weight of 632.68 g/mol. Its IUPAC name is 2-[(1S,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-11-(4-nitrophenyl)-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-[(1S,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-11-(4-nitrophenyl)-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: 18862534
• Molecular Formula: C30H24N4O8S2
• Molecular Weight: 632.68 g/mol
• Exact Mass: 632.10
• IUPAC Name: 2-[(1S,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-11-(4-nitrophenyl)-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: COc1cc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(C)cc4)c3S[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]23)ccc1O
• InChI: InChI=1S/C30H24N4O8S2/c1-15-3-6-17(7-4-15)31-22(36)14-32-29-26(44-30(32)39)23(16-5-12-20(35)21(13-16)42-2)24-25(43-29)28(38)33(27(24)37)18-8-10-19(11-9-18)34(40)41/h3-13,23-25,35H,14H2,1-2H3,(H,31,36)/t23-,24+,25-/m0/s1
• InChIKey: VCVZZJDPWMJJRK-GVAUOCQISA-N
• XLogP: 4.28
• TPSA: 161.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.68
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-11-(4-nitrophenyl)-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-[(1S,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-11-(4-nitrophenyl)-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 18862534) is 2-[(1S,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-11-(4-nitrophenyl)-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-[(1S,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-11-(4-nitrophenyl)-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-[(1S,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-11-(4-nitrophenyl)-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 COc1cc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(C)cc4)c3S[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]23)ccc1O.

What is the InChIKey of 2-[(1S,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-11-(4-nitrophenyl)-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 VCVZZJDPWMJJRK-GVAUOCQISA-N. The full InChI is InChI=1S/C30H24N4O8S2/c1-15-3-6-17(7-4-15)31-22(36)14-32-29-26(44-30(32)39)23(16-5-12-20(35)21(13-16)42-2)24-25(43-29)28(38)33(27(24)37)18-8-10-19(11-9-18)34(40)41/h3-13,23-25,35H,14H2,1-2H3,(H,31,36)/t23-,24+,25-/m0/s1.

What are the key properties of 2-[(1S,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-11-(4-nitrophenyl)-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-[(1S,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-11-(4-nitrophenyl)-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 632.68 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-11-(4-nitrophenyl)-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 18862534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).