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

C32H25Cl2N3O6S2 — CID 16635008

About ethyl 4-[(8S)-8-(2,3-dichlorophenyl)-4-[2-(4-methylanilino)-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-[(8S)-8-(2,3-dichlorophenyl)-4-[2-(4-methylanilino)-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 16635008) has the molecular formula C32H25Cl2N3O6S2 and a molecular weight of 682.61 g/mol. Its IUPAC name is ethyl 4-[(8S)-8-(2,3-dichlorophenyl)-4-[2-(4-methylanilino)-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-[(8S)-8-(2,3-dichlorophenyl)-4-[2-(4-methylanilino)-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: 16635008
• Molecular Formula: C32H25Cl2N3O6S2
• Molecular Weight: 682.61 g/mol
• Exact Mass: 681.06
• IUPAC Name: ethyl 4-[(8S)-8-(2,3-dichlorophenyl)-4-[2-(4-methylanilino)-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)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(C)cc4)[C@H](c4cccc(Cl)c4Cl)C3C2=O)cc1
• InChI: InChI=1S/C32H25Cl2N3O6S2/c1-3-43-31(41)17-9-13-19(14-10-17)37-28(39)24-23(20-5-4-6-21(33)25(20)34)27-30(44-26(24)29(37)40)36(32(42)45-27)15-22(38)35-18-11-7-16(2)8-12-18/h4-14,23-24,26H,3,15H2,1-2H3,(H,35,38)/t23-,24?,26?/m1/s1
• InChIKey: VQJYALSCGHAOMR-LPXOAACNSA-N
• XLogP: 6.14
• TPSA: 114.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.61
LogP ≤ 5	6.14
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-(2,3-dichlorophenyl)-4-[2-(4-methylanilino)-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-[(8S)-8-(2,3-dichlorophenyl)-4-[2-(4-methylanilino)-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 16635008) is ethyl 4-[(8S)-8-(2,3-dichlorophenyl)-4-[2-(4-methylanilino)-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-[(8S)-8-(2,3-dichlorophenyl)-4-[2-(4-methylanilino)-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-[(8S)-8-(2,3-dichlorophenyl)-4-[2-(4-methylanilino)-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)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(C)cc4)[C@H](c4cccc(Cl)c4Cl)C3C2=O)cc1.

What is the InChIKey of ethyl 4-[(8S)-8-(2,3-dichlorophenyl)-4-[2-(4-methylanilino)-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 VQJYALSCGHAOMR-LPXOAACNSA-N. The full InChI is InChI=1S/C32H25Cl2N3O6S2/c1-3-43-31(41)17-9-13-19(14-10-17)37-28(39)24-23(20-5-4-6-21(33)25(20)34)27-30(44-26(24)29(37)40)36(32(42)45-27)15-22(38)35-18-11-7-16(2)8-12-18/h4-14,23-24,26H,3,15H2,1-2H3,(H,35,38)/t23-,24?,26?/m1/s1.

What are the key properties of ethyl 4-[(8S)-8-(2,3-dichlorophenyl)-4-[2-(4-methylanilino)-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-[(8S)-8-(2,3-dichlorophenyl)-4-[2-(4-methylanilino)-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 682.61 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(8S)-8-(2,3-dichlorophenyl)-4-[2-(4-methylanilino)-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 16635008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).