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

C31H24ClN3O7S2 — CID 18862411

About ethyl 4-[(1S,8R,9S)-4-[2-(4-chloroanilino)-2-oxoethyl]-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

ethyl 4-[(1S,8R,9S)-4-[2-(4-chloroanilino)-2-oxoethyl]-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (PubChem CID 18862411) has the molecular formula C31H24ClN3O7S2 and a molecular weight of 650.13 g/mol. Its IUPAC name is ethyl 4-[(1S,8R,9S)-4-[2-(4-chloroanilino)-2-oxoethyl]-8-(2-hydroxyphenyl)-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-[(1S,8R,9S)-4-[2-(4-chloroanilino)-2-oxoethyl]-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• PubChem CID: 18862411
• Molecular Formula: C31H24ClN3O7S2
• Molecular Weight: 650.13 g/mol
• Exact Mass: 649.07
• IUPAC Name: ethyl 4-[(1S,8R,9S)-4-[2-(4-chloroanilino)-2-oxoethyl]-8-(2-hydroxyphenyl)-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](c4ccccc4O)c4sc(=O)n(CC(=O)Nc5ccc(Cl)cc5)c4S[C@@H]3C2=O)cc1
• InChI: InChI=1S/C31H24ClN3O7S2/c1-2-42-30(40)16-7-13-19(14-8-16)35-27(38)24-23(20-5-3-4-6-21(20)36)26-29(43-25(24)28(35)39)34(31(41)44-26)15-22(37)33-18-11-9-17(32)10-12-18/h3-14,23-25,36H,2,15H2,1H3,(H,33,37)/t23-,24+,25-/m0/s1
• InChIKey: IQJZAVOUPCJWIA-GVAUOCQISA-N
• XLogP: 4.88
• TPSA: 135.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.13
LogP ≤ 5	4.88
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-[(1S,8R,9S)-4-[2-(4-chloroanilino)-2-oxoethyl]-8-(2-hydroxyphenyl)-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-[(1S,8R,9S)-4-[2-(4-chloroanilino)-2-oxoethyl]-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 18862411) is ethyl 4-[(1S,8R,9S)-4-[2-(4-chloroanilino)-2-oxoethyl]-8-(2-hydroxyphenyl)-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-[(1S,8R,9S)-4-[2-(4-chloroanilino)-2-oxoethyl]-8-(2-hydroxyphenyl)-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-[(1S,8R,9S)-4-[2-(4-chloroanilino)-2-oxoethyl]-8-(2-hydroxyphenyl)-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](c4ccccc4O)c4sc(=O)n(CC(=O)Nc5ccc(Cl)cc5)c4S[C@@H]3C2=O)cc1.

What is the InChIKey of ethyl 4-[(1S,8R,9S)-4-[2-(4-chloroanilino)-2-oxoethyl]-8-(2-hydroxyphenyl)-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 IQJZAVOUPCJWIA-GVAUOCQISA-N. The full InChI is InChI=1S/C31H24ClN3O7S2/c1-2-42-30(40)16-7-13-19(14-8-16)35-27(38)24-23(20-5-3-4-6-21(20)36)26-29(43-25(24)28(35)39)34(31(41)44-26)15-22(37)33-18-11-9-17(32)10-12-18/h3-14,23-25,36H,2,15H2,1H3,(H,33,37)/t23-,24+,25-/m0/s1.

What are the key properties of ethyl 4-[(1S,8R,9S)-4-[2-(4-chloroanilino)-2-oxoethyl]-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

ethyl 4-[(1S,8R,9S)-4-[2-(4-chloroanilino)-2-oxoethyl]-8-(2-hydroxyphenyl)-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 650.13 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1S,8R,9S)-4-[2-(4-chloroanilino)-2-oxoethyl]-8-(2-hydroxyphenyl)-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 18862411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).