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

C28H22N2O4S2 — CID 78581245

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

(8S)-11-(4-methylphenyl)-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 78581245) has the molecular formula C28H22N2O4S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is (8S)-11-(4-methylphenyl)-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: (8S)-11-(4-methylphenyl)-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 78581245
• Molecular Formula: C28H22N2O4S2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.10
• IUPAC Name: (8S)-11-(4-methylphenyl)-8-(4-phenylmethoxyphenyl)-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](c4ccc(OCc5ccccc5)cc4)C3C2=O)cc1
• InChI: InChI=1S/C28H22N2O4S2/c1-16-7-11-19(12-8-16)30-26(31)22-21(23-25(29-28(33)36-23)35-24(22)27(30)32)18-9-13-20(14-10-18)34-15-17-5-3-2-4-6-17/h2-14,21-22,24H,15H2,1H3,(H,29,33)/t21-,22?,24?/m1/s1
• InChIKey: KTWYCLCFSVZFAA-ZLHNRXBCSA-N
• XLogP: 5.12
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S)-11-(4-methylphenyl)-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 (8S)-11-(4-methylphenyl)-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 78581245) is (8S)-11-(4-methylphenyl)-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 (8S)-11-(4-methylphenyl)-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 (8S)-11-(4-methylphenyl)-8-(4-phenylmethoxyphenyl)-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](c4ccc(OCc5ccccc5)cc4)C3C2=O)cc1.

What is the InChIKey of (8S)-11-(4-methylphenyl)-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 KTWYCLCFSVZFAA-ZLHNRXBCSA-N. The full InChI is InChI=1S/C28H22N2O4S2/c1-16-7-11-19(12-8-16)30-26(31)22-21(23-25(29-28(33)36-23)35-24(22)27(30)32)18-9-13-20(14-10-18)34-15-17-5-3-2-4-6-17/h2-14,21-22,24H,15H2,1H3,(H,29,33)/t21-,22?,24?/m1/s1.

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

(8S)-11-(4-methylphenyl)-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 514.63 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-11-(4-methylphenyl)-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 78581245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).