N-(4-chlorophenyl)-2-[(8R)-8-(2-hydroxyphenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide

C28H19ClN4O7S2 — CID 43846253

About N-(4-chlorophenyl)-2-[(8R)-8-(2-hydroxyphenyl)-11-(4-nitrophenyl)-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-[(8R)-8-(2-hydroxyphenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 43846253) has the molecular formula C28H19ClN4O7S2 and a molecular weight of 623.07 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(8R)-8-(2-hydroxyphenyl)-11-(4-nitrophenyl)-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-[(8R)-8-(2-hydroxyphenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• PubChem CID: 43846253
• Molecular Formula: C28H19ClN4O7S2
• Molecular Weight: 623.07 g/mol
• Exact Mass: 622.04
• IUPAC Name: N-(4-chlorophenyl)-2-[(8R)-8-(2-hydroxyphenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• SMILES: O=C(Cn1c2c(sc1=O)[C@@H](c1ccccc1O)C1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C1S2)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C28H19ClN4O7S2/c29-14-5-7-15(8-6-14)30-20(35)13-31-27-24(42-28(31)38)21(18-3-1-2-4-19(18)34)22-23(41-27)26(37)32(25(22)36)16-9-11-17(12-10-16)33(39)40/h1-12,21-23,34H,13H2,(H,30,35)/t21-,22?,23?/m0/s1
• InChIKey: BQMJFRISSNWURD-UVKLAMSESA-N
• XLogP: 4.61
• TPSA: 151.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.07
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 N-(4-chlorophenyl)-2-[(8R)-8-(2-hydroxyphenyl)-11-(4-nitrophenyl)-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-[(8R)-8-(2-hydroxyphenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 43846253) is N-(4-chlorophenyl)-2-[(8R)-8-(2-hydroxyphenyl)-11-(4-nitrophenyl)-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-[(8R)-8-(2-hydroxyphenyl)-11-(4-nitrophenyl)-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-[(8R)-8-(2-hydroxyphenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is O=C(Cn1c2c(sc1=O)[C@@H](c1ccccc1O)C1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C1S2)Nc1ccc(Cl)cc1.

What is the InChIKey of N-(4-chlorophenyl)-2-[(8R)-8-(2-hydroxyphenyl)-11-(4-nitrophenyl)-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 BQMJFRISSNWURD-UVKLAMSESA-N. The full InChI is InChI=1S/C28H19ClN4O7S2/c29-14-5-7-15(8-6-14)30-20(35)13-31-27-24(42-28(31)38)21(18-3-1-2-4-19(18)34)22-23(41-27)26(37)32(25(22)36)16-9-11-17(12-10-16)33(39)40/h1-12,21-23,34H,13H2,(H,30,35)/t21-,22?,23?/m0/s1.

What are the key properties of N-(4-chlorophenyl)-2-[(8R)-8-(2-hydroxyphenyl)-11-(4-nitrophenyl)-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-[(8R)-8-(2-hydroxyphenyl)-11-(4-nitrophenyl)-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 623.07 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[(8R)-8-(2-hydroxyphenyl)-11-(4-nitrophenyl)-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 43846253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).