(1S,8R,9S)-8-(4-ethoxyphenyl)-11-phenyl-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione

C22H18N2O3S3 — CID 122375077

About (1S,8R,9S)-8-(4-ethoxyphenyl)-11-phenyl-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione

(1S,8R,9S)-8-(4-ethoxyphenyl)-11-phenyl-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione (PubChem CID 122375077) has the molecular formula C22H18N2O3S3 and a molecular weight of 454.60 g/mol. Its IUPAC name is (1S,8R,9S)-8-(4-ethoxyphenyl)-11-phenyl-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione.

Molecular Properties

• Compound Name: (1S,8R,9S)-8-(4-ethoxyphenyl)-11-phenyl-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione
• PubChem CID: 122375077
• Molecular Formula: C22H18N2O3S3
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.05
• IUPAC Name: (1S,8R,9S)-8-(4-ethoxyphenyl)-11-phenyl-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione
• SMILES: CCOc1ccc([C@@H]2c3sc(=S)[nH]c3S[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1
• InChI: InChI=1S/C22H18N2O3S3/c1-2-27-14-10-8-12(9-11-14)15-16-18(29-19-17(15)30-22(28)23-19)21(26)24(20(16)25)13-6-4-3-5-7-13/h3-11,15-16,18H,2H2,1H3,(H,23,28)/t15-,16+,18-/m0/s1
• InChIKey: UYFGCWGARIITGC-JZXOWHBKSA-N
• XLogP: 5.00
• TPSA: 62.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.60
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,8R,9S)-8-(4-ethoxyphenyl)-11-phenyl-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione?

The IUPAC name of (1S,8R,9S)-8-(4-ethoxyphenyl)-11-phenyl-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione (CID 122375077) is (1S,8R,9S)-8-(4-ethoxyphenyl)-11-phenyl-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione.

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

The canonical SMILES for (1S,8R,9S)-8-(4-ethoxyphenyl)-11-phenyl-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione is CCOc1ccc([C@@H]2c3sc(=S)[nH]c3S[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1.

What is the InChIKey of (1S,8R,9S)-8-(4-ethoxyphenyl)-11-phenyl-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione?

The InChIKey is UYFGCWGARIITGC-JZXOWHBKSA-N. The full InChI is InChI=1S/C22H18N2O3S3/c1-2-27-14-10-8-12(9-11-14)15-16-18(29-19-17(15)30-22(28)23-19)21(26)24(20(16)25)13-6-4-3-5-7-13/h3-11,15-16,18H,2H2,1H3,(H,23,28)/t15-,16+,18-/m0/s1.

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

(1S,8R,9S)-8-(4-ethoxyphenyl)-11-phenyl-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione has a molecular weight of 454.60 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,8R,9S)-8-(4-ethoxyphenyl)-11-phenyl-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione is sourced from PubChem (CID 122375077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).