ethyl 4-[(8S)-8-[2-[2-(4-chloroanilino)-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

C31H24ClN3O7S2 — CID 78581461

About ethyl 4-[(8S)-8-[2-[2-(4-chloroanilino)-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-[(8S)-8-[2-[2-(4-chloroanilino)-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 78581461) has the molecular formula C31H24ClN3O7S2 and a molecular weight of 650.13 g/mol. Its IUPAC name is ethyl 4-[(8S)-8-[2-[2-(4-chloroanilino)-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-[(8S)-8-[2-[2-(4-chloroanilino)-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: 78581461
• Molecular Formula: C31H24ClN3O7S2
• Molecular Weight: 650.13 g/mol
• Exact Mass: 649.07
• IUPAC Name: ethyl 4-[(8S)-8-[2-[2-(4-chloroanilino)-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)sc4[C@H](c4ccccc4OCC(=O)Nc4ccc(Cl)cc4)C3C2=O)cc1
• InChI: InChI=1S/C31H24ClN3O7S2/c1-2-41-30(39)16-7-13-19(14-8-16)35-28(37)24-23(25-27(34-31(40)44-25)43-26(24)29(35)38)20-5-3-4-6-21(20)42-15-22(36)33-18-11-9-17(32)10-12-18/h3-14,23-24,26H,2,15H2,1H3,(H,33,36)(H,34,40)/t23-,24?,26?/m1/s1
• InChIKey: PHXLPSAOCPTGMA-LPXOAACNSA-N
• XLogP: 5.08
• TPSA: 134.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.13
LogP ≤ 5	5.08
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-[(8S)-8-[2-[2-(4-chloroanilino)-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-[(8S)-8-[2-[2-(4-chloroanilino)-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 78581461) is ethyl 4-[(8S)-8-[2-[2-(4-chloroanilino)-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-[(8S)-8-[2-[2-(4-chloroanilino)-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-[(8S)-8-[2-[2-(4-chloroanilino)-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)sc4[C@H](c4ccccc4OCC(=O)Nc4ccc(Cl)cc4)C3C2=O)cc1.

What is the InChIKey of ethyl 4-[(8S)-8-[2-[2-(4-chloroanilino)-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 PHXLPSAOCPTGMA-LPXOAACNSA-N. The full InChI is InChI=1S/C31H24ClN3O7S2/c1-2-41-30(39)16-7-13-19(14-8-16)35-28(37)24-23(25-27(34-31(40)44-25)43-26(24)29(35)38)20-5-3-4-6-21(20)42-15-22(36)33-18-11-9-17(32)10-12-18/h3-14,23-24,26H,2,15H2,1H3,(H,33,36)(H,34,40)/t23-,24?,26?/m1/s1.

What are the key properties of ethyl 4-[(8S)-8-[2-[2-(4-chloroanilino)-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-[(8S)-8-[2-[2-(4-chloroanilino)-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 650.13 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(8S)-8-[2-[2-(4-chloroanilino)-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 78581461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).