ethyl 4-[8-[2-[2-(naphthalen-1-ylamino)-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

C35H27N3O7S2 — CID 43852233

About ethyl 4-[8-[2-[2-(naphthalen-1-ylamino)-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-[2-[2-(naphthalen-1-ylamino)-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 43852233) has the molecular formula C35H27N3O7S2 and a molecular weight of 665.75 g/mol. Its IUPAC name is ethyl 4-[8-[2-[2-(naphthalen-1-ylamino)-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-[2-[2-(naphthalen-1-ylamino)-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: 43852233
• Molecular Formula: C35H27N3O7S2
• Molecular Weight: 665.75 g/mol
• Exact Mass: 665.13
• IUPAC Name: ethyl 4-[8-[2-[2-(naphthalen-1-ylamino)-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(c4ccccc4OCC(=O)Nc4cccc5ccccc45)C3C2=O)cc1
• InChI: InChI=1S/C35H27N3O7S2/c1-2-44-34(42)20-14-16-21(17-15-20)38-32(40)28-27(29-31(37-35(43)47-29)46-30(28)33(38)41)23-11-5-6-13-25(23)45-18-26(39)36-24-12-7-9-19-8-3-4-10-22(19)24/h3-17,27-28,30H,2,18H2,1H3,(H,36,39)(H,37,43)
• InChIKey: XNUMJSWMIKVUGM-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 134.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.75
LogP ≤ 5	5.58
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-[2-[2-(naphthalen-1-ylamino)-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-[2-[2-(naphthalen-1-ylamino)-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 43852233) is ethyl 4-[8-[2-[2-(naphthalen-1-ylamino)-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-[2-[2-(naphthalen-1-ylamino)-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-[2-[2-(naphthalen-1-ylamino)-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(c4ccccc4OCC(=O)Nc4cccc5ccccc45)C3C2=O)cc1.

What is the InChIKey of ethyl 4-[8-[2-[2-(naphthalen-1-ylamino)-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 XNUMJSWMIKVUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N3O7S2/c1-2-44-34(42)20-14-16-21(17-15-20)38-32(40)28-27(29-31(37-35(43)47-29)46-30(28)33(38)41)23-11-5-6-13-25(23)45-18-26(39)36-24-12-7-9-19-8-3-4-10-22(19)24/h3-17,27-28,30H,2,18H2,1H3,(H,36,39)(H,37,43).

What are the key properties of ethyl 4-[8-[2-[2-(naphthalen-1-ylamino)-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-[2-[2-(naphthalen-1-ylamino)-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 665.75 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[8-[2-[2-(naphthalen-1-ylamino)-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 43852233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).