ethyl 4-[8-(2-methoxyphenyl)-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

C36H29N3O7S2 — CID 43847457

About ethyl 4-[8-(2-methoxyphenyl)-4-[2-(naphthalen-1-ylamino)-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-[8-(2-methoxyphenyl)-4-[2-(naphthalen-1-ylamino)-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 43847457) has the molecular formula C36H29N3O7S2 and a molecular weight of 679.78 g/mol. Its IUPAC name is ethyl 4-[8-(2-methoxyphenyl)-4-[2-(naphthalen-1-ylamino)-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-[8-(2-methoxyphenyl)-4-[2-(naphthalen-1-ylamino)-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: 43847457
• Molecular Formula: C36H29N3O7S2
• Molecular Weight: 679.78 g/mol
• Exact Mass: 679.14
• IUPAC Name: ethyl 4-[8-(2-methoxyphenyl)-4-[2-(naphthalen-1-ylamino)-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)Nc4cccc5ccccc45)C(c4ccccc4OC)C3C2=O)cc1
• InChI: InChI=1S/C36H29N3O7S2/c1-3-46-35(43)21-15-17-22(18-16-21)39-32(41)29-28(24-12-6-7-14-26(24)45-2)31-34(47-30(29)33(39)42)38(36(44)48-31)19-27(40)37-25-13-8-10-20-9-4-5-11-23(20)25/h4-18,28-30H,3,19H2,1-2H3,(H,37,40)
• InChIKey: IQCXLTNKDSBVKQ-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 124.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.78
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
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-[8-(2-methoxyphenyl)-4-[2-(naphthalen-1-ylamino)-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-[8-(2-methoxyphenyl)-4-[2-(naphthalen-1-ylamino)-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 43847457) is ethyl 4-[8-(2-methoxyphenyl)-4-[2-(naphthalen-1-ylamino)-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-[8-(2-methoxyphenyl)-4-[2-(naphthalen-1-ylamino)-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-[8-(2-methoxyphenyl)-4-[2-(naphthalen-1-ylamino)-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)Nc4cccc5ccccc45)C(c4ccccc4OC)C3C2=O)cc1.

What is the InChIKey of ethyl 4-[8-(2-methoxyphenyl)-4-[2-(naphthalen-1-ylamino)-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 IQCXLTNKDSBVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N3O7S2/c1-3-46-35(43)21-15-17-22(18-16-21)39-32(41)29-28(24-12-6-7-14-26(24)45-2)31-34(47-30(29)33(39)42)38(36(44)48-31)19-27(40)37-25-13-8-10-20-9-4-5-11-23(20)25/h4-18,28-30H,3,19H2,1-2H3,(H,37,40).

What are the key properties of ethyl 4-[8-(2-methoxyphenyl)-4-[2-(naphthalen-1-ylamino)-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-[8-(2-methoxyphenyl)-4-[2-(naphthalen-1-ylamino)-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 679.78 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[8-(2-methoxyphenyl)-4-[2-(naphthalen-1-ylamino)-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 43847457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).