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

C33H29N3O8S2 — CID 19248163

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

ethyl 4-[(1R,8R,9R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (PubChem CID 19248163) has the molecular formula C33H29N3O8S2 and a molecular weight of 659.74 g/mol. Its IUPAC name is ethyl 4-[(1R,8R,9R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-8-(2-methoxyphenyl)-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-[(1R,8R,9R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• PubChem CID: 19248163
• Molecular Formula: C33H29N3O8S2
• Molecular Weight: 659.74 g/mol
• Exact Mass: 659.14
• IUPAC Name: ethyl 4-[(1R,8R,9R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-8-(2-methoxyphenyl)-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](c4ccccc4OC)c4sc(=O)n(CC(=O)Nc5ccc(OC)cc5)c4S[C@H]3C2=O)cc1
• InChI: InChI=1S/C33H29N3O8S2/c1-4-44-32(40)18-9-13-20(14-10-18)36-29(38)26-25(22-7-5-6-8-23(22)43-3)28-31(45-27(26)30(36)39)35(33(41)46-28)17-24(37)34-19-11-15-21(42-2)16-12-19/h5-16,25-27H,4,17H2,1-3H3,(H,34,37)/t25-,26-,27+/m0/s1
• InChIKey: XYSYICYWGOHHBW-GMQQYTKMSA-N
• XLogP: 4.54
• TPSA: 133.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.74
LogP ≤ 5	4.54
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-[(1R,8R,9R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-8-(2-methoxyphenyl)-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-[(1R,8R,9R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 19248163) is ethyl 4-[(1R,8R,9R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-8-(2-methoxyphenyl)-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-[(1R,8R,9R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-8-(2-methoxyphenyl)-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-[(1R,8R,9R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-8-(2-methoxyphenyl)-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](c4ccccc4OC)c4sc(=O)n(CC(=O)Nc5ccc(OC)cc5)c4S[C@H]3C2=O)cc1.

What is the InChIKey of ethyl 4-[(1R,8R,9R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-8-(2-methoxyphenyl)-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 XYSYICYWGOHHBW-GMQQYTKMSA-N. The full InChI is InChI=1S/C33H29N3O8S2/c1-4-44-32(40)18-9-13-20(14-10-18)36-29(38)26-25(22-7-5-6-8-23(22)43-3)28-31(45-27(26)30(36)39)35(33(41)46-28)17-24(37)34-19-11-15-21(42-2)16-12-19/h5-16,25-27H,4,17H2,1-3H3,(H,34,37)/t25-,26-,27+/m0/s1.

What are the key properties of ethyl 4-[(1R,8R,9R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

ethyl 4-[(1R,8R,9R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-8-(2-methoxyphenyl)-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 659.74 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1R,8R,9R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-8-(2-methoxyphenyl)-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 19248163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).