ethyl 4-[(1R,8R,9R)-8-[3-[2-(4-methoxyanilino)-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

C32H27N3O8S2 — CID 19254337

About ethyl 4-[(1R,8R,9R)-8-[3-[2-(4-methoxyanilino)-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-[(1R,8R,9R)-8-[3-[2-(4-methoxyanilino)-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 19254337) has the molecular formula C32H27N3O8S2 and a molecular weight of 645.72 g/mol. Its IUPAC name is ethyl 4-[(1R,8R,9R)-8-[3-[2-(4-methoxyanilino)-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-[(1R,8R,9R)-8-[3-[2-(4-methoxyanilino)-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: 19254337
• Molecular Formula: C32H27N3O8S2
• Molecular Weight: 645.72 g/mol
• Exact Mass: 645.12
• IUPAC Name: ethyl 4-[(1R,8R,9R)-8-[3-[2-(4-methoxyanilino)-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)[C@H]3[C@H](c4cccc(OCC(=O)Nc5ccc(OC)cc5)c4)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1
• InChI: InChI=1S/C32H27N3O8S2/c1-3-42-31(39)17-7-11-20(12-8-17)35-29(37)25-24(26-28(34-32(40)45-26)44-27(25)30(35)38)18-5-4-6-22(15-18)43-16-23(36)33-19-9-13-21(41-2)14-10-19/h4-15,24-25,27H,3,16H2,1-2H3,(H,33,36)(H,34,40)/t24-,25-,27+/m0/s1
• InChIKey: DCKDOJRTTXSHGP-OHSXHVKISA-N
• XLogP: 4.43
• TPSA: 144.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.72
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
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-[(1R,8R,9R)-8-[3-[2-(4-methoxyanilino)-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-[(1R,8R,9R)-8-[3-[2-(4-methoxyanilino)-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 19254337) is ethyl 4-[(1R,8R,9R)-8-[3-[2-(4-methoxyanilino)-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-[(1R,8R,9R)-8-[3-[2-(4-methoxyanilino)-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-[(1R,8R,9R)-8-[3-[2-(4-methoxyanilino)-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)[C@H]3[C@H](c4cccc(OCC(=O)Nc5ccc(OC)cc5)c4)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1.

What is the InChIKey of ethyl 4-[(1R,8R,9R)-8-[3-[2-(4-methoxyanilino)-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 DCKDOJRTTXSHGP-OHSXHVKISA-N. The full InChI is InChI=1S/C32H27N3O8S2/c1-3-42-31(39)17-7-11-20(12-8-17)35-29(37)25-24(26-28(34-32(40)45-26)44-27(25)30(35)38)18-5-4-6-22(15-18)43-16-23(36)33-19-9-13-21(41-2)14-10-19/h4-15,24-25,27H,3,16H2,1-2H3,(H,33,36)(H,34,40)/t24-,25-,27+/m0/s1.

What are the key properties of ethyl 4-[(1R,8R,9R)-8-[3-[2-(4-methoxyanilino)-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-[(1R,8R,9R)-8-[3-[2-(4-methoxyanilino)-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 645.72 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1R,8R,9R)-8-[3-[2-(4-methoxyanilino)-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 19254337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).