ethyl 4-[(8R)-8-(3,4-dimethoxyphenyl)-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

C34H31N3O9S2 — CID 43846221

About ethyl 4-[(8R)-8-(3,4-dimethoxyphenyl)-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-[(8R)-8-(3,4-dimethoxyphenyl)-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 43846221) has the molecular formula C34H31N3O9S2 and a molecular weight of 689.77 g/mol. Its IUPAC name is ethyl 4-[(8R)-8-(3,4-dimethoxyphenyl)-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-[(8R)-8-(3,4-dimethoxyphenyl)-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: 43846221
• Molecular Formula: C34H31N3O9S2
• Molecular Weight: 689.77 g/mol
• Exact Mass: 689.15
• IUPAC Name: ethyl 4-[(8R)-8-(3,4-dimethoxyphenyl)-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@@H](c4ccc(OC)c(OC)c4)C3C2=O)cc1
• InChI: InChI=1S/C34H31N3O9S2/c1-5-46-33(41)18-6-11-21(12-7-18)37-30(39)27-26(19-8-15-23(44-3)24(16-19)45-4)29-32(47-28(27)31(37)40)36(34(42)48-29)17-25(38)35-20-9-13-22(43-2)14-10-20/h6-16,26-28H,5,17H2,1-4H3,(H,35,38)/t26-,27?,28?/m0/s1
• InChIKey: WPFKCZICQQVEMU-XWYKLZMASA-N
• XLogP: 4.55
• TPSA: 142.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.77
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[(8R)-8-(3,4-dimethoxyphenyl)-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-[(8R)-8-(3,4-dimethoxyphenyl)-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 43846221) is ethyl 4-[(8R)-8-(3,4-dimethoxyphenyl)-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-[(8R)-8-(3,4-dimethoxyphenyl)-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-[(8R)-8-(3,4-dimethoxyphenyl)-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@@H](c4ccc(OC)c(OC)c4)C3C2=O)cc1.

What is the InChIKey of ethyl 4-[(8R)-8-(3,4-dimethoxyphenyl)-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 WPFKCZICQQVEMU-XWYKLZMASA-N. The full InChI is InChI=1S/C34H31N3O9S2/c1-5-46-33(41)18-6-11-21(12-7-18)37-30(39)27-26(19-8-15-23(44-3)24(16-19)45-4)29-32(47-28(27)31(37)40)36(34(42)48-29)17-25(38)35-20-9-13-22(43-2)14-10-20/h6-16,26-28H,5,17H2,1-4H3,(H,35,38)/t26-,27?,28?/m0/s1.

What are the key properties of ethyl 4-[(8R)-8-(3,4-dimethoxyphenyl)-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-[(8R)-8-(3,4-dimethoxyphenyl)-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 689.77 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(8R)-8-(3,4-dimethoxyphenyl)-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 43846221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).