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

C35H25Cl2N3O6S2 — CID 19248251

About ethyl 4-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-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-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-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 19248251) has the molecular formula C35H25Cl2N3O6S2 and a molecular weight of 718.64 g/mol. Its IUPAC name is ethyl 4-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-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-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-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: 19248251
• Molecular Formula: C35H25Cl2N3O6S2
• Molecular Weight: 718.64 g/mol
• Exact Mass: 717.06
• IUPAC Name: ethyl 4-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-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)[C@H]3[C@H](c4cccc(Cl)c4Cl)c4sc(=O)n(CC(=O)Nc5cccc6ccccc56)c4S[C@H]3C2=O)cc1
• InChI: InChI=1S/C35H25Cl2N3O6S2/c1-2-46-34(44)19-13-15-20(16-14-19)40-31(42)27-26(22-10-6-11-23(36)28(22)37)30-33(47-29(27)32(40)43)39(35(45)48-30)17-25(41)38-24-12-5-8-18-7-3-4-9-21(18)24/h3-16,26-27,29H,2,17H2,1H3,(H,38,41)/t26-,27-,29+/m0/s1
• InChIKey: LMWNWNFHZFTODP-HPUNYJORSA-N
• XLogP: 6.98
• TPSA: 114.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.64
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(2,3-dichlorophenyl)-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-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-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 19248251) is ethyl 4-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-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-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-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-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-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)[C@H]3[C@H](c4cccc(Cl)c4Cl)c4sc(=O)n(CC(=O)Nc5cccc6ccccc56)c4S[C@H]3C2=O)cc1.

What is the InChIKey of ethyl 4-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-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 LMWNWNFHZFTODP-HPUNYJORSA-N. The full InChI is InChI=1S/C35H25Cl2N3O6S2/c1-2-46-34(44)19-13-15-20(16-14-19)40-31(42)27-26(22-10-6-11-23(36)28(22)37)30-33(47-29(27)32(40)43)39(35(45)48-30)17-25(41)38-24-12-5-8-18-7-3-4-9-21(18)24/h3-16,26-27,29H,2,17H2,1H3,(H,38,41)/t26-,27-,29+/m0/s1.

What are the key properties of ethyl 4-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-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-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-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 718.64 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-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 19248251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).