2-[(8S)-8-[4-(diethylamino)phenyl]-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide

C33H32N4O6S2 — CID 16635613

About 2-[(8S)-8-[4-(diethylamino)phenyl]-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide

2-[(8S)-8-[4-(diethylamino)phenyl]-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide (PubChem CID 16635613) has the molecular formula C33H32N4O6S2 and a molecular weight of 644.78 g/mol. Its IUPAC name is 2-[(8S)-8-[4-(diethylamino)phenyl]-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(8S)-8-[4-(diethylamino)phenyl]-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
• PubChem CID: 16635613
• Molecular Formula: C33H32N4O6S2
• Molecular Weight: 644.78 g/mol
• Exact Mass: 644.18
• IUPAC Name: 2-[(8S)-8-[4-(diethylamino)phenyl]-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
• SMILES: CCN(CC)c1ccc([C@H]2c3sc(=O)n(CC(=O)Nc4ccc(O)cc4)c3SC3C(=O)N(c4ccc(OC)cc4)C(=O)C32)cc1
• InChI: InChI=1S/C33H32N4O6S2/c1-4-35(5-2)21-10-6-19(7-11-21)26-27-28(31(41)37(30(27)40)22-12-16-24(43-3)17-13-22)44-32-29(26)45-33(42)36(32)18-25(39)34-20-8-14-23(38)15-9-20/h6-17,26-28,38H,4-5,18H2,1-3H3,(H,34,39)/t26-,27?,28?/m1/s1
• InChIKey: PVFMCMCNFUBNMY-VOYUOQKBSA-N
• XLogP: 4.90
• TPSA: 121.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.78
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-8-[4-(diethylamino)phenyl]-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide?

The IUPAC name of 2-[(8S)-8-[4-(diethylamino)phenyl]-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide (CID 16635613) is 2-[(8S)-8-[4-(diethylamino)phenyl]-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide.

What is the SMILES notation for 2-[(8S)-8-[4-(diethylamino)phenyl]-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide?

The canonical SMILES for 2-[(8S)-8-[4-(diethylamino)phenyl]-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide is CCN(CC)c1ccc([C@H]2c3sc(=O)n(CC(=O)Nc4ccc(O)cc4)c3SC3C(=O)N(c4ccc(OC)cc4)C(=O)C32)cc1.

What is the InChIKey of 2-[(8S)-8-[4-(diethylamino)phenyl]-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide?

The InChIKey is PVFMCMCNFUBNMY-VOYUOQKBSA-N. The full InChI is InChI=1S/C33H32N4O6S2/c1-4-35(5-2)21-10-6-19(7-11-21)26-27-28(31(41)37(30(27)40)22-12-16-24(43-3)17-13-22)44-32-29(26)45-33(42)36(32)18-25(39)34-20-8-14-23(38)15-9-20/h6-17,26-28,38H,4-5,18H2,1-3H3,(H,34,39)/t26-,27?,28?/m1/s1.

What are the key properties of 2-[(8S)-8-[4-(diethylamino)phenyl]-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide?

2-[(8S)-8-[4-(diethylamino)phenyl]-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide has a molecular weight of 644.78 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-8-[4-(diethylamino)phenyl]-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 16635613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).