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

C27H19N3O6S2 — CID 19251489

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

(1R,8R,9R)-11-(4-nitrophenyl)-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 19251489) has the molecular formula C27H19N3O6S2 and a molecular weight of 545.60 g/mol. Its IUPAC name is (1R,8R,9R)-11-(4-nitrophenyl)-8-(4-phenylmethoxyphenyl)-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)-11-(4-nitrophenyl)-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 19251489
• Molecular Formula: C27H19N3O6S2
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.07
• IUPAC Name: (1R,8R,9R)-11-(4-nitrophenyl)-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: O=C1[C@H]2[C@H](c3ccc(OCc4ccccc4)cc3)c3sc(=O)[nH]c3S[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H19N3O6S2/c31-25-21-20(16-6-12-19(13-7-16)36-14-15-4-2-1-3-5-15)22-24(28-27(33)38-22)37-23(21)26(32)29(25)17-8-10-18(11-9-17)30(34)35/h1-13,20-21,23H,14H2,(H,28,33)/t20-,21-,23+/m0/s1
• InChIKey: VPHVCLVTQVDRPZ-QNWVGRARSA-N
• XLogP: 4.72
• TPSA: 122.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	4.72
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)-11-(4-nitrophenyl)-8-(4-phenylmethoxyphenyl)-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)-11-(4-nitrophenyl)-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 19251489) is (1R,8R,9R)-11-(4-nitrophenyl)-8-(4-phenylmethoxyphenyl)-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)-11-(4-nitrophenyl)-8-(4-phenylmethoxyphenyl)-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)-11-(4-nitrophenyl)-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C1[C@H]2[C@H](c3ccc(OCc4ccccc4)cc3)c3sc(=O)[nH]c3S[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is VPHVCLVTQVDRPZ-QNWVGRARSA-N. The full InChI is InChI=1S/C27H19N3O6S2/c31-25-21-20(16-6-12-19(13-7-16)36-14-15-4-2-1-3-5-15)22-24(28-27(33)38-22)37-23(21)26(32)29(25)17-8-10-18(11-9-17)30(34)35/h1-13,20-21,23H,14H2,(H,28,33)/t20-,21-,23+/m0/s1.

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

(1R,8R,9R)-11-(4-nitrophenyl)-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 545.60 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,9R)-11-(4-nitrophenyl)-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 19251489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).