(1R,8R,9R)-8-[4-[(4-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C28H21N3O6S2 — CID 19251490

About (1R,8R,9R)-8-[4-[(4-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(1R,8R,9R)-8-[4-[(4-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 19251490) has the molecular formula C28H21N3O6S2 and a molecular weight of 559.63 g/mol. Its IUPAC name is (1R,8R,9R)-8-[4-[(4-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: (1R,8R,9R)-8-[4-[(4-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 19251490
• Molecular Formula: C28H21N3O6S2
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.09
• IUPAC Name: (1R,8R,9R)-8-[4-[(4-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: Cc1ccc(COc2ccc([C@@H]3c4sc(=O)[nH]c4S[C@H]4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)[C@@H]34)cc2)cc1
• InChI: InChI=1S/C28H21N3O6S2/c1-15-2-4-16(5-3-15)14-37-20-12-6-17(7-13-20)21-22-24(38-25-23(21)39-28(34)29-25)27(33)30(26(22)32)18-8-10-19(11-9-18)31(35)36/h2-13,21-22,24H,14H2,1H3,(H,29,34)/t21-,22-,24+/m0/s1
• InChIKey: SZSZCNSJZOZPGG-WPFOTENUSA-N
• XLogP: 5.03
• TPSA: 122.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	5.03
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': '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 (1R,8R,9R)-8-[4-[(4-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of (1R,8R,9R)-8-[4-[(4-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 19251490) is (1R,8R,9R)-8-[4-[(4-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

What is the SMILES notation for (1R,8R,9R)-8-[4-[(4-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for (1R,8R,9R)-8-[4-[(4-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is Cc1ccc(COc2ccc([C@@H]3c4sc(=O)[nH]c4S[C@H]4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)[C@@H]34)cc2)cc1.

What is the InChIKey of (1R,8R,9R)-8-[4-[(4-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is SZSZCNSJZOZPGG-WPFOTENUSA-N. The full InChI is InChI=1S/C28H21N3O6S2/c1-15-2-4-16(5-3-15)14-37-20-12-6-17(7-13-20)21-22-24(38-25-23(21)39-28(34)29-25)27(33)30(26(22)32)18-8-10-19(11-9-18)31(35)36/h2-13,21-22,24H,14H2,1H3,(H,29,34)/t21-,22-,24+/m0/s1.

What are the key properties of (1R,8R,9R)-8-[4-[(4-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

(1R,8R,9R)-8-[4-[(4-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 559.63 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,9R)-8-[4-[(4-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 19251490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).