ethyl 4-[8-[3-[2-(3,4-dichloroanilino)-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

C31H23Cl2N3O7S2 — CID 43852181

About ethyl 4-[8-[3-[2-(3,4-dichloroanilino)-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-[8-[3-[2-(3,4-dichloroanilino)-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 43852181) has the molecular formula C31H23Cl2N3O7S2 and a molecular weight of 684.58 g/mol. Its IUPAC name is ethyl 4-[8-[3-[2-(3,4-dichloroanilino)-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-[8-[3-[2-(3,4-dichloroanilino)-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: 43852181
• Molecular Formula: C31H23Cl2N3O7S2
• Molecular Weight: 684.58 g/mol
• Exact Mass: 683.04
• IUPAC Name: ethyl 4-[8-[3-[2-(3,4-dichloroanilino)-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)C3Sc4[nH]c(=O)sc4C(c4cccc(OCC(=O)Nc5ccc(Cl)c(Cl)c5)c4)C3C2=O)cc1
• InChI: InChI=1S/C31H23Cl2N3O7S2/c1-2-42-30(40)15-6-9-18(10-7-15)36-28(38)24-23(25-27(35-31(41)45-25)44-26(24)29(36)39)16-4-3-5-19(12-16)43-14-22(37)34-17-8-11-20(32)21(33)13-17/h3-13,23-24,26H,2,14H2,1H3,(H,34,37)(H,35,41)
• InChIKey: IPSCPNUBCAEIJB-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 134.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.58
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
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-[3-[2-(3,4-dichloroanilino)-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-[8-[3-[2-(3,4-dichloroanilino)-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 43852181) is ethyl 4-[8-[3-[2-(3,4-dichloroanilino)-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-[8-[3-[2-(3,4-dichloroanilino)-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-[8-[3-[2-(3,4-dichloroanilino)-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)C3Sc4[nH]c(=O)sc4C(c4cccc(OCC(=O)Nc5ccc(Cl)c(Cl)c5)c4)C3C2=O)cc1.

What is the InChIKey of ethyl 4-[8-[3-[2-(3,4-dichloroanilino)-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 IPSCPNUBCAEIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Cl2N3O7S2/c1-2-42-30(40)15-6-9-18(10-7-15)36-28(38)24-23(25-27(35-31(41)45-25)44-26(24)29(36)39)16-4-3-5-19(12-16)43-14-22(37)34-17-8-11-20(32)21(33)13-17/h3-13,23-24,26H,2,14H2,1H3,(H,34,37)(H,35,41).

What are the key properties of ethyl 4-[8-[3-[2-(3,4-dichloroanilino)-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-[8-[3-[2-(3,4-dichloroanilino)-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 684.58 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[8-[3-[2-(3,4-dichloroanilino)-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 43852181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).