ethyl 4-[(1S,8R,9S)-8-(3,4-dimethoxyphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

C33H28FN3O8S2 — CID 18862427

About ethyl 4-[(1S,8R,9S)-8-(3,4-dimethoxyphenyl)-4-[2-(4-fluoroanilino)-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-[(1S,8R,9S)-8-(3,4-dimethoxyphenyl)-4-[2-(4-fluoroanilino)-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 18862427) has the molecular formula C33H28FN3O8S2 and a molecular weight of 677.73 g/mol. Its IUPAC name is ethyl 4-[(1S,8R,9S)-8-(3,4-dimethoxyphenyl)-4-[2-(4-fluoroanilino)-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-[(1S,8R,9S)-8-(3,4-dimethoxyphenyl)-4-[2-(4-fluoroanilino)-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: 18862427
• Molecular Formula: C33H28FN3O8S2
• Molecular Weight: 677.73 g/mol
• Exact Mass: 677.13
• IUPAC Name: ethyl 4-[(1S,8R,9S)-8-(3,4-dimethoxyphenyl)-4-[2-(4-fluoroanilino)-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)[C@@H]3[C@H](c4ccc(OC)c(OC)c4)c4sc(=O)n(CC(=O)Nc5ccc(F)cc5)c4S[C@@H]3C2=O)cc1
• InChI: InChI=1S/C33H28FN3O8S2/c1-4-45-32(41)17-5-12-21(13-6-17)37-29(39)26-25(18-7-14-22(43-2)23(15-18)44-3)28-31(46-27(26)30(37)40)36(33(42)47-28)16-24(38)35-20-10-8-19(34)9-11-20/h5-15,25-27H,4,16H2,1-3H3,(H,35,38)/t25-,26+,27-/m0/s1
• InChIKey: DGZZIRSPEITRFU-VJGNERBWSA-N
• XLogP: 4.68
• TPSA: 133.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.73
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[(1S,8R,9S)-8-(3,4-dimethoxyphenyl)-4-[2-(4-fluoroanilino)-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-[(1S,8R,9S)-8-(3,4-dimethoxyphenyl)-4-[2-(4-fluoroanilino)-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 18862427) is ethyl 4-[(1S,8R,9S)-8-(3,4-dimethoxyphenyl)-4-[2-(4-fluoroanilino)-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-[(1S,8R,9S)-8-(3,4-dimethoxyphenyl)-4-[2-(4-fluoroanilino)-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-[(1S,8R,9S)-8-(3,4-dimethoxyphenyl)-4-[2-(4-fluoroanilino)-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)[C@@H]3[C@H](c4ccc(OC)c(OC)c4)c4sc(=O)n(CC(=O)Nc5ccc(F)cc5)c4S[C@@H]3C2=O)cc1.

What is the InChIKey of ethyl 4-[(1S,8R,9S)-8-(3,4-dimethoxyphenyl)-4-[2-(4-fluoroanilino)-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 DGZZIRSPEITRFU-VJGNERBWSA-N. The full InChI is InChI=1S/C33H28FN3O8S2/c1-4-45-32(41)17-5-12-21(13-6-17)37-29(39)26-25(18-7-14-22(43-2)23(15-18)44-3)28-31(46-27(26)30(37)40)36(33(42)47-28)16-24(38)35-20-10-8-19(34)9-11-20/h5-15,25-27H,4,16H2,1-3H3,(H,35,38)/t25-,26+,27-/m0/s1.

What are the key properties of ethyl 4-[(1S,8R,9S)-8-(3,4-dimethoxyphenyl)-4-[2-(4-fluoroanilino)-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-[(1S,8R,9S)-8-(3,4-dimethoxyphenyl)-4-[2-(4-fluoroanilino)-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 677.73 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1S,8R,9S)-8-(3,4-dimethoxyphenyl)-4-[2-(4-fluoroanilino)-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 18862427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).