N-(4-chlorophenyl)-2-[(1S,8R,9S)-8-(4-hydroxy-3-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

C30H24ClN3O6S2 — CID 18862042

About N-(4-chlorophenyl)-2-[(1S,8R,9S)-8-(4-hydroxy-3-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-(4-chlorophenyl)-2-[(1S,8R,9S)-8-(4-hydroxy-3-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 18862042) has the molecular formula C30H24ClN3O6S2 and a molecular weight of 622.12 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(1S,8R,9S)-8-(4-hydroxy-3-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-(4-chlorophenyl)-2-[(1S,8R,9S)-8-(4-hydroxy-3-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: 18862042
• Molecular Formula: C30H24ClN3O6S2
• Molecular Weight: 622.12 g/mol
• Exact Mass: 621.08
• IUPAC Name: N-(4-chlorophenyl)-2-[(1S,8R,9S)-8-(4-hydroxy-3-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: COc1cc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(Cl)cc4)c3S[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]23)ccc1O
• InChI: InChI=1S/C30H24ClN3O6S2/c1-15-3-10-19(11-4-15)34-27(37)24-23(16-5-12-20(35)21(13-16)40-2)26-29(41-25(24)28(34)38)33(30(39)42-26)14-22(36)32-18-8-6-17(31)7-9-18/h3-13,23-25,35H,14H2,1-2H3,(H,32,36)/t23-,24+,25-/m0/s1
• InChIKey: FMVMXRGSUIQHGB-GVAUOCQISA-N
• XLogP: 5.02
• TPSA: 117.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.12
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(4-chlorophenyl)-2-[(1S,8R,9S)-8-(4-hydroxy-3-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-(4-chlorophenyl)-2-[(1S,8R,9S)-8-(4-hydroxy-3-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 18862042) is N-(4-chlorophenyl)-2-[(1S,8R,9S)-8-(4-hydroxy-3-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-(4-chlorophenyl)-2-[(1S,8R,9S)-8-(4-hydroxy-3-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-(4-chlorophenyl)-2-[(1S,8R,9S)-8-(4-hydroxy-3-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 COc1cc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(Cl)cc4)c3S[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]23)ccc1O.

What is the InChIKey of N-(4-chlorophenyl)-2-[(1S,8R,9S)-8-(4-hydroxy-3-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 FMVMXRGSUIQHGB-GVAUOCQISA-N. The full InChI is InChI=1S/C30H24ClN3O6S2/c1-15-3-10-19(11-4-15)34-27(37)24-23(16-5-12-20(35)21(13-16)40-2)26-29(41-25(24)28(34)38)33(30(39)42-26)14-22(36)32-18-8-6-17(31)7-9-18/h3-13,23-25,35H,14H2,1-2H3,(H,32,36)/t23-,24+,25-/m0/s1.

What are the key properties of N-(4-chlorophenyl)-2-[(1S,8R,9S)-8-(4-hydroxy-3-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-(4-chlorophenyl)-2-[(1S,8R,9S)-8-(4-hydroxy-3-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 622.12 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[(1S,8R,9S)-8-(4-hydroxy-3-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 18862042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).