ethyl 4-[(1R,8R,9R)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

C34H31N3O8S2 — CID 19254366

About ethyl 4-[(1R,8R,9R)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

ethyl 4-[(1R,8R,9R)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (PubChem CID 19254366) has the molecular formula C34H31N3O8S2 and a molecular weight of 673.77 g/mol. Its IUPAC name is ethyl 4-[(1R,8R,9R)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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-[(1R,8R,9R)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• PubChem CID: 19254366
• Molecular Formula: C34H31N3O8S2
• Molecular Weight: 673.77 g/mol
• Exact Mass: 673.16
• IUPAC Name: ethyl 4-[(1R,8R,9R)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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)[C@H]3[C@H](c4ccc(OCC(=O)Nc5ccc(C)cc5)c(OCC)c4)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1
• InChI: InChI=1S/C34H31N3O8S2/c1-4-43-24-16-20(10-15-23(24)45-17-25(38)35-21-11-6-18(3)7-12-21)26-27-29(46-30-28(26)47-34(42)36-30)32(40)37(31(27)39)22-13-8-19(9-14-22)33(41)44-5-2/h6-16,26-27,29H,4-5,17H2,1-3H3,(H,35,38)(H,36,42)/t26-,27-,29+/m0/s1
• InChIKey: MSFGTLDUDBCZKW-HPUNYJORSA-N
• XLogP: 5.13
• TPSA: 144.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.77
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(1R,8R,9R)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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-[(1R,8R,9R)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 19254366) is ethyl 4-[(1R,8R,9R)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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-[(1R,8R,9R)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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-[(1R,8R,9R)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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)[C@H]3[C@H](c4ccc(OCC(=O)Nc5ccc(C)cc5)c(OCC)c4)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1.

What is the InChIKey of ethyl 4-[(1R,8R,9R)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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 MSFGTLDUDBCZKW-HPUNYJORSA-N. The full InChI is InChI=1S/C34H31N3O8S2/c1-4-43-24-16-20(10-15-23(24)45-17-25(38)35-21-11-6-18(3)7-12-21)26-27-29(46-30-28(26)47-34(42)36-30)32(40)37(31(27)39)22-13-8-19(9-14-22)33(41)44-5-2/h6-16,26-27,29H,4-5,17H2,1-3H3,(H,35,38)(H,36,42)/t26-,27-,29+/m0/s1.

What are the key properties of ethyl 4-[(1R,8R,9R)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

ethyl 4-[(1R,8R,9R)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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 673.77 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1R,8R,9R)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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 19254366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).