ethyl 4-[8-[4-(dimethylamino)phenyl]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

C34H32N4O7S2 — CID 43847370

About ethyl 4-[8-[4-(dimethylamino)phenyl]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

ethyl 4-[8-[4-(dimethylamino)phenyl]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (PubChem CID 43847370) has the molecular formula C34H32N4O7S2 and a molecular weight of 672.79 g/mol. Its IUPAC name is ethyl 4-[8-[4-(dimethylamino)phenyl]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[8-[4-(dimethylamino)phenyl]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• PubChem CID: 43847370
• Molecular Formula: C34H32N4O7S2
• Molecular Weight: 672.79 g/mol
• Exact Mass: 672.17
• IUPAC Name: ethyl 4-[8-[4-(dimethylamino)phenyl]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(OC)cc4)C(c4ccc(N(C)C)cc4)C3C2=O)cc1
• InChI: InChI=1S/C34H32N4O7S2/c1-5-45-33(42)20-8-14-23(15-9-20)38-30(40)27-26(19-6-12-22(13-7-19)36(2)3)29-32(46-28(27)31(38)41)37(34(43)47-29)18-25(39)35-21-10-16-24(44-4)17-11-21/h6-17,26-28H,5,18H2,1-4H3,(H,35,39)
• InChIKey: HMZADDQNICSCRS-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 127.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.79
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 ethyl 4-[8-[4-(dimethylamino)phenyl]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The IUPAC name of ethyl 4-[8-[4-(dimethylamino)phenyl]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 43847370) is ethyl 4-[8-[4-(dimethylamino)phenyl]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate.

What is the SMILES notation for ethyl 4-[8-[4-(dimethylamino)phenyl]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The canonical SMILES for ethyl 4-[8-[4-(dimethylamino)phenyl]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(OC)cc4)C(c4ccc(N(C)C)cc4)C3C2=O)cc1.

What is the InChIKey of ethyl 4-[8-[4-(dimethylamino)phenyl]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The InChIKey is HMZADDQNICSCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O7S2/c1-5-45-33(42)20-8-14-23(15-9-20)38-30(40)27-26(19-6-12-22(13-7-19)36(2)3)29-32(46-28(27)31(38)41)37(34(43)47-29)18-25(39)35-21-10-16-24(44-4)17-11-21/h6-17,26-28H,5,18H2,1-4H3,(H,35,39).

What are the key properties of ethyl 4-[8-[4-(dimethylamino)phenyl]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

ethyl 4-[8-[4-(dimethylamino)phenyl]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate has a molecular weight of 672.79 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[8-[4-(dimethylamino)phenyl]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is sourced from PubChem (CID 43847370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).