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

C32H25Cl2N3O8S2 — CID 19254363

About ethyl 4-[(1R,8R,9R)-8-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-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)-8-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-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 19254363) has the molecular formula C32H25Cl2N3O8S2 and a molecular weight of 714.60 g/mol. Its IUPAC name is ethyl 4-[(1R,8R,9R)-8-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-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)-8-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-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: 19254363
• Molecular Formula: C32H25Cl2N3O8S2
• Molecular Weight: 714.60 g/mol
• Exact Mass: 713.05
• IUPAC Name: ethyl 4-[(1R,8R,9R)-8-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-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](c4ccc(OCC(=O)Nc5ccc(Cl)c(Cl)c5)c(OC)c4)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1
• InChI: InChI=1S/C32H25Cl2N3O8S2/c1-3-44-31(41)15-4-8-18(9-5-15)37-29(39)25-24(26-28(36-32(42)47-26)46-27(25)30(37)40)16-6-11-21(22(12-16)43-2)45-14-23(38)35-17-7-10-19(33)20(34)13-17/h4-13,24-25,27H,3,14H2,1-2H3,(H,35,38)(H,36,42)/t24-,25-,27+/m0/s1
• InChIKey: MZIYXTBJQWDMMG-OHSXHVKISA-N
• XLogP: 5.74
• TPSA: 144.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.60
LogP ≤ 5	5.74
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-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-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)-8-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 19254363) is ethyl 4-[(1R,8R,9R)-8-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-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)-8-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-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)-8-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-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](c4ccc(OCC(=O)Nc5ccc(Cl)c(Cl)c5)c(OC)c4)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1.

What is the InChIKey of ethyl 4-[(1R,8R,9R)-8-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-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 MZIYXTBJQWDMMG-OHSXHVKISA-N. The full InChI is InChI=1S/C32H25Cl2N3O8S2/c1-3-44-31(41)15-4-8-18(9-5-15)37-29(39)25-24(26-28(36-32(42)47-26)46-27(25)30(37)40)16-6-11-21(22(12-16)43-2)45-14-23(38)35-17-7-10-19(33)20(34)13-17/h4-13,24-25,27H,3,14H2,1-2H3,(H,35,38)(H,36,42)/t24-,25-,27+/m0/s1.

What are the key properties of ethyl 4-[(1R,8R,9R)-8-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-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)-8-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-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 714.60 g/mol, XLogP of 5.74, 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-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-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 19254363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).