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

C29H23N3O6S2 — CID 78581242

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

(8S)-11-(4-methylphenyl)-8-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 78581242) has the molecular formula C29H23N3O6S2 and a molecular weight of 573.65 g/mol. Its IUPAC name is (8S)-11-(4-methylphenyl)-8-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: (8S)-11-(4-methylphenyl)-8-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 78581242
• Molecular Formula: C29H23N3O6S2
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.10
• IUPAC Name: (8S)-11-(4-methylphenyl)-8-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: Cc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4[C@H](c4cc([N+](=O)[O-])ccc4OCc4ccccc4C)C3C2=O)cc1
• InChI: InChI=1S/C29H23N3O6S2/c1-15-7-9-18(10-8-15)31-27(33)23-22(24-26(30-29(35)40-24)39-25(23)28(31)34)20-13-19(32(36)37)11-12-21(20)38-14-17-6-4-3-5-16(17)2/h3-13,22-23,25H,14H2,1-2H3,(H,30,35)/t22-,23?,25?/m1/s1
• InChIKey: HBBQVAQOTBTHBF-BJYSPHJKSA-N
• XLogP: 5.34
• TPSA: 122.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	5.34
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 (8S)-11-(4-methylphenyl)-8-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of (8S)-11-(4-methylphenyl)-8-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 78581242) is (8S)-11-(4-methylphenyl)-8-[2-[(2-methylphenyl)methoxy]-5-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 (8S)-11-(4-methylphenyl)-8-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for (8S)-11-(4-methylphenyl)-8-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is Cc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4[C@H](c4cc([N+](=O)[O-])ccc4OCc4ccccc4C)C3C2=O)cc1.

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

The InChIKey is HBBQVAQOTBTHBF-BJYSPHJKSA-N. The full InChI is InChI=1S/C29H23N3O6S2/c1-15-7-9-18(10-8-15)31-27(33)23-22(24-26(30-29(35)40-24)39-25(23)28(31)34)20-13-19(32(36)37)11-12-21(20)38-14-17-6-4-3-5-16(17)2/h3-13,22-23,25H,14H2,1-2H3,(H,30,35)/t22-,23?,25?/m1/s1.

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

(8S)-11-(4-methylphenyl)-8-[2-[(2-methylphenyl)methoxy]-5-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 573.65 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-11-(4-methylphenyl)-8-[2-[(2-methylphenyl)methoxy]-5-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 78581242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).