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

C34H34N4O4S2 — CID 16634553

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

2-[(8S)-8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide (PubChem CID 16634553) has the molecular formula C34H34N4O4S2 and a molecular weight of 626.80 g/mol. Its IUPAC name is 2-[(8S)-8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(8S)-8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide
• PubChem CID: 16634553
• Molecular Formula: C34H34N4O4S2
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.20
• IUPAC Name: 2-[(8S)-8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide
• SMILES: CCN(CC)c1ccc([C@H]2c3sc(=O)n(CC(=O)Nc4ccccc4C)c3SC3C(=O)N(c4ccc(C)cc4)C(=O)C32)cc1
• InChI: InChI=1S/C34H34N4O4S2/c1-5-36(6-2)23-17-13-22(14-18-23)27-28-29(32(41)38(31(28)40)24-15-11-20(3)12-16-24)43-33-30(27)44-34(42)37(33)19-26(39)35-25-10-8-7-9-21(25)4/h7-18,27-29H,5-6,19H2,1-4H3,(H,35,39)/t27-,28?,29?/m1/s1
• InChIKey: XZQBXUVJODKQFN-JMYZALGVSA-N
• XLogP: 5.81
• TPSA: 91.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.80
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(8S)-8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide (CID 16634553) is 2-[(8S)-8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(8S)-8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide is CCN(CC)c1ccc([C@H]2c3sc(=O)n(CC(=O)Nc4ccccc4C)c3SC3C(=O)N(c4ccc(C)cc4)C(=O)C32)cc1.

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

The InChIKey is XZQBXUVJODKQFN-JMYZALGVSA-N. The full InChI is InChI=1S/C34H34N4O4S2/c1-5-36(6-2)23-17-13-22(14-18-23)27-28-29(32(41)38(31(28)40)24-15-11-20(3)12-16-24)43-33-30(27)44-34(42)37(33)19-26(39)35-25-10-8-7-9-21(25)4/h7-18,27-29H,5-6,19H2,1-4H3,(H,35,39)/t27-,28?,29?/m1/s1.

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

2-[(8S)-8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 626.80 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 16634553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).