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

C32H26BrN3O6S2 — CID 43847411

About ethyl 4-[8-(4-bromophenyl)-4-[2-(3-methylanilino)-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-bromophenyl)-4-[2-(3-methylanilino)-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 43847411) has the molecular formula C32H26BrN3O6S2 and a molecular weight of 692.61 g/mol. Its IUPAC name is ethyl 4-[8-(4-bromophenyl)-4-[2-(3-methylanilino)-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-bromophenyl)-4-[2-(3-methylanilino)-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: 43847411
• Molecular Formula: C32H26BrN3O6S2
• Molecular Weight: 692.61 g/mol
• Exact Mass: 691.04
• IUPAC Name: ethyl 4-[8-(4-bromophenyl)-4-[2-(3-methylanilino)-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)Nc4cccc(C)c4)C(c4ccc(Br)cc4)C3C2=O)cc1
• InChI: InChI=1S/C32H26BrN3O6S2/c1-3-42-31(40)19-9-13-22(14-10-19)36-28(38)25-24(18-7-11-20(33)12-8-18)27-30(43-26(25)29(36)39)35(32(41)44-27)16-23(37)34-21-6-4-5-17(2)15-21/h4-15,24-26H,3,16H2,1-2H3,(H,34,37)
• InChIKey: IFOBWSKUKOZUTK-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 114.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.61
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 ethyl 4-[8-(4-bromophenyl)-4-[2-(3-methylanilino)-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-bromophenyl)-4-[2-(3-methylanilino)-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 43847411) is ethyl 4-[8-(4-bromophenyl)-4-[2-(3-methylanilino)-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-bromophenyl)-4-[2-(3-methylanilino)-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-bromophenyl)-4-[2-(3-methylanilino)-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)Nc4cccc(C)c4)C(c4ccc(Br)cc4)C3C2=O)cc1.

What is the InChIKey of ethyl 4-[8-(4-bromophenyl)-4-[2-(3-methylanilino)-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 IFOBWSKUKOZUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BrN3O6S2/c1-3-42-31(40)19-9-13-22(14-10-19)36-28(38)25-24(18-7-11-20(33)12-8-18)27-30(43-26(25)29(36)39)35(32(41)44-27)16-23(37)34-21-6-4-5-17(2)15-21/h4-15,24-26H,3,16H2,1-2H3,(H,34,37).

What are the key properties of ethyl 4-[8-(4-bromophenyl)-4-[2-(3-methylanilino)-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-bromophenyl)-4-[2-(3-methylanilino)-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 692.61 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[8-(4-bromophenyl)-4-[2-(3-methylanilino)-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 43847411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).