ethyl 4-[(8S)-8-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

C31H24Cl2N2O7S2 — CID 78578873

About ethyl 4-[(8S)-8-[4-[(2,4-dichlorophenyl)methoxy]-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-[(8S)-8-[4-[(2,4-dichlorophenyl)methoxy]-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 78578873) has the molecular formula C31H24Cl2N2O7S2 and a molecular weight of 671.58 g/mol. Its IUPAC name is ethyl 4-[(8S)-8-[4-[(2,4-dichlorophenyl)methoxy]-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-[(8S)-8-[4-[(2,4-dichlorophenyl)methoxy]-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: 78578873
• Molecular Formula: C31H24Cl2N2O7S2
• Molecular Weight: 671.58 g/mol
• Exact Mass: 670.04
• IUPAC Name: ethyl 4-[(8S)-8-[4-[(2,4-dichlorophenyl)methoxy]-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)C3Sc4[nH]c(=O)sc4[C@H](c4ccc(OCc5ccc(Cl)cc5Cl)c(OC)c4)C3C2=O)cc1
• InChI: InChI=1S/C31H24Cl2N2O7S2/c1-3-41-30(38)15-5-9-19(10-6-15)35-28(36)24-23(25-27(34-31(39)44-25)43-26(24)29(35)37)16-7-11-21(22(12-16)40-2)42-14-17-4-8-18(32)13-20(17)33/h4-13,23-24,26H,3,14H2,1-2H3,(H,34,39)/t23-,24?,26?/m1/s1
• InChIKey: NHWOTSGBAYAOJO-LPXOAACNSA-N
• XLogP: 6.30
• TPSA: 115.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.58
LogP ≤ 5	6.30
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-[(8S)-8-[4-[(2,4-dichlorophenyl)methoxy]-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-[(8S)-8-[4-[(2,4-dichlorophenyl)methoxy]-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 78578873) is ethyl 4-[(8S)-8-[4-[(2,4-dichlorophenyl)methoxy]-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-[(8S)-8-[4-[(2,4-dichlorophenyl)methoxy]-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-[(8S)-8-[4-[(2,4-dichlorophenyl)methoxy]-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)C3Sc4[nH]c(=O)sc4[C@H](c4ccc(OCc5ccc(Cl)cc5Cl)c(OC)c4)C3C2=O)cc1.

What is the InChIKey of ethyl 4-[(8S)-8-[4-[(2,4-dichlorophenyl)methoxy]-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 NHWOTSGBAYAOJO-LPXOAACNSA-N. The full InChI is InChI=1S/C31H24Cl2N2O7S2/c1-3-41-30(38)15-5-9-19(10-6-15)35-28(36)24-23(25-27(34-31(39)44-25)43-26(24)29(35)37)16-7-11-21(22(12-16)40-2)42-14-17-4-8-18(32)13-20(17)33/h4-13,23-24,26H,3,14H2,1-2H3,(H,34,39)/t23-,24?,26?/m1/s1.

What are the key properties of ethyl 4-[(8S)-8-[4-[(2,4-dichlorophenyl)methoxy]-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-[(8S)-8-[4-[(2,4-dichlorophenyl)methoxy]-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 671.58 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(8S)-8-[4-[(2,4-dichlorophenyl)methoxy]-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 78578873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).