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

C32H26ClN3O7S2 — CID 16635003

About ethyl 4-[(8S)-4-[2-(4-chloroanilino)-2-oxoethyl]-8-(2-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)-4-[2-(4-chloroanilino)-2-oxoethyl]-8-(2-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 16635003) has the molecular formula C32H26ClN3O7S2 and a molecular weight of 664.16 g/mol. Its IUPAC name is ethyl 4-[(8S)-4-[2-(4-chloroanilino)-2-oxoethyl]-8-(2-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)-4-[2-(4-chloroanilino)-2-oxoethyl]-8-(2-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: 16635003
• Molecular Formula: C32H26ClN3O7S2
• Molecular Weight: 664.16 g/mol
• Exact Mass: 663.09
• IUPAC Name: ethyl 4-[(8S)-4-[2-(4-chloroanilino)-2-oxoethyl]-8-(2-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)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(Cl)cc4)[C@H](c4ccccc4OC)C3C2=O)cc1
• InChI: InChI=1S/C32H26ClN3O7S2/c1-3-43-31(40)17-8-14-20(15-9-17)36-28(38)25-24(21-6-4-5-7-22(21)42-2)27-30(44-26(25)29(36)39)35(32(41)45-27)16-23(37)34-19-12-10-18(33)11-13-19/h4-15,24-26H,3,16H2,1-2H3,(H,34,37)/t24-,25?,26?/m1/s1
• InChIKey: VPIQJXKHFBRZNJ-JDSVYEKJSA-N
• XLogP: 5.18
• TPSA: 124.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.16
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
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-[(8S)-4-[2-(4-chloroanilino)-2-oxoethyl]-8-(2-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)-4-[2-(4-chloroanilino)-2-oxoethyl]-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 16635003) is ethyl 4-[(8S)-4-[2-(4-chloroanilino)-2-oxoethyl]-8-(2-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)-4-[2-(4-chloroanilino)-2-oxoethyl]-8-(2-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)-4-[2-(4-chloroanilino)-2-oxoethyl]-8-(2-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)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(Cl)cc4)[C@H](c4ccccc4OC)C3C2=O)cc1.

What is the InChIKey of ethyl 4-[(8S)-4-[2-(4-chloroanilino)-2-oxoethyl]-8-(2-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 VPIQJXKHFBRZNJ-JDSVYEKJSA-N. The full InChI is InChI=1S/C32H26ClN3O7S2/c1-3-43-31(40)17-8-14-20(15-9-17)36-28(38)25-24(21-6-4-5-7-22(21)42-2)27-30(44-26(25)29(36)39)35(32(41)45-27)16-23(37)34-19-12-10-18(33)11-13-19/h4-15,24-26H,3,16H2,1-2H3,(H,34,37)/t24-,25?,26?/m1/s1.

What are the key properties of ethyl 4-[(8S)-4-[2-(4-chloroanilino)-2-oxoethyl]-8-(2-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)-4-[2-(4-chloroanilino)-2-oxoethyl]-8-(2-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 664.16 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(8S)-4-[2-(4-chloroanilino)-2-oxoethyl]-8-(2-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 16635003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).