2-[(1R,8R,9R)-8-(4-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-phenylacetamide

C29H22N4O7S2 — CID 19248290

About 2-[(1R,8R,9R)-8-(4-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-phenylacetamide

2-[(1R,8R,9R)-8-(4-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-phenylacetamide (PubChem CID 19248290) has the molecular formula C29H22N4O7S2 and a molecular weight of 602.65 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-8-(4-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-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(1R,8R,9R)-8-(4-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-phenylacetamide
• PubChem CID: 19248290
• Molecular Formula: C29H22N4O7S2
• Molecular Weight: 602.65 g/mol
• Exact Mass: 602.09
• IUPAC Name: 2-[(1R,8R,9R)-8-(4-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-phenylacetamide
• SMILES: COc1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccccc4)c3S[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]23)cc1
• InChI: InChI=1S/C29H22N4O7S2/c1-40-20-13-7-16(8-14-20)22-23-24(27(36)32(26(23)35)18-9-11-19(12-10-18)33(38)39)41-28-25(22)42-29(37)31(28)15-21(34)30-17-5-3-2-4-6-17/h2-14,22-24H,15H2,1H3,(H,30,34)/t22-,23-,24+/m0/s1
• InChIKey: DKNJTQDZZVXEIP-KMDXXIMOSA-N
• XLogP: 4.26
• TPSA: 140.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.65
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
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 2-[(1R,8R,9R)-8-(4-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-phenylacetamide?

The IUPAC name of 2-[(1R,8R,9R)-8-(4-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-phenylacetamide (CID 19248290) is 2-[(1R,8R,9R)-8-(4-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-phenylacetamide.

What is the SMILES notation for 2-[(1R,8R,9R)-8-(4-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-phenylacetamide?

The canonical SMILES for 2-[(1R,8R,9R)-8-(4-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-phenylacetamide is COc1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccccc4)c3S[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]23)cc1.

What is the InChIKey of 2-[(1R,8R,9R)-8-(4-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-phenylacetamide?

The InChIKey is DKNJTQDZZVXEIP-KMDXXIMOSA-N. The full InChI is InChI=1S/C29H22N4O7S2/c1-40-20-13-7-16(8-14-20)22-23-24(27(36)32(26(23)35)18-9-11-19(12-10-18)33(38)39)41-28-25(22)42-29(37)31(28)15-21(34)30-17-5-3-2-4-6-17/h2-14,22-24H,15H2,1H3,(H,30,34)/t22-,23-,24+/m0/s1.

What are the key properties of 2-[(1R,8R,9R)-8-(4-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-phenylacetamide?

2-[(1R,8R,9R)-8-(4-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-phenylacetamide has a molecular weight of 602.65 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,8R,9R)-8-(4-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-phenylacetamide is sourced from PubChem (CID 19248290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).