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

C35H32Cl2N4O6S2 — CID 16635183

About ethyl 4-[(8S)-4-[2-(3,4-dichloroanilino)-2-oxoethyl]-8-[4-(diethylamino)phenyl]-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-(3,4-dichloroanilino)-2-oxoethyl]-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (PubChem CID 16635183) has the molecular formula C35H32Cl2N4O6S2 and a molecular weight of 739.70 g/mol. Its IUPAC name is ethyl 4-[(8S)-4-[2-(3,4-dichloroanilino)-2-oxoethyl]-8-[4-(diethylamino)phenyl]-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-(3,4-dichloroanilino)-2-oxoethyl]-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• PubChem CID: 16635183
• Molecular Formula: C35H32Cl2N4O6S2
• Molecular Weight: 739.70 g/mol
• Exact Mass: 738.11
• IUPAC Name: ethyl 4-[(8S)-4-[2-(3,4-dichloroanilino)-2-oxoethyl]-8-[4-(diethylamino)phenyl]-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)c(Cl)c4)[C@H](c4ccc(N(CC)CC)cc4)C3C2=O)cc1
• InChI: InChI=1S/C35H32Cl2N4O6S2/c1-4-39(5-2)22-12-7-19(8-13-22)27-28-29(32(44)41(31(28)43)23-14-9-20(10-15-23)34(45)47-6-3)48-33-30(27)49-35(46)40(33)18-26(42)38-21-11-16-24(36)25(37)17-21/h7-17,27-29H,4-6,18H2,1-3H3,(H,38,42)/t27-,28?,29?/m1/s1
• InChIKey: DVEAAIBJNBXVRP-JMYZALGVSA-N
• XLogP: 6.67
• TPSA: 118.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.70
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-(3,4-dichloroanilino)-2-oxoethyl]-8-[4-(diethylamino)phenyl]-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-(3,4-dichloroanilino)-2-oxoethyl]-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 16635183) is ethyl 4-[(8S)-4-[2-(3,4-dichloroanilino)-2-oxoethyl]-8-[4-(diethylamino)phenyl]-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-(3,4-dichloroanilino)-2-oxoethyl]-8-[4-(diethylamino)phenyl]-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-(3,4-dichloroanilino)-2-oxoethyl]-8-[4-(diethylamino)phenyl]-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)c(Cl)c4)[C@H](c4ccc(N(CC)CC)cc4)C3C2=O)cc1.

What is the InChIKey of ethyl 4-[(8S)-4-[2-(3,4-dichloroanilino)-2-oxoethyl]-8-[4-(diethylamino)phenyl]-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 DVEAAIBJNBXVRP-JMYZALGVSA-N. The full InChI is InChI=1S/C35H32Cl2N4O6S2/c1-4-39(5-2)22-12-7-19(8-13-22)27-28-29(32(44)41(31(28)43)23-14-9-20(10-15-23)34(45)47-6-3)48-33-30(27)49-35(46)40(33)18-26(42)38-21-11-16-24(36)25(37)17-21/h7-17,27-29H,4-6,18H2,1-3H3,(H,38,42)/t27-,28?,29?/m1/s1.

What are the key properties of ethyl 4-[(8S)-4-[2-(3,4-dichloroanilino)-2-oxoethyl]-8-[4-(diethylamino)phenyl]-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-(3,4-dichloroanilino)-2-oxoethyl]-8-[4-(diethylamino)phenyl]-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 739.70 g/mol, XLogP of 6.67, 10 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-(3,4-dichloroanilino)-2-oxoethyl]-8-[4-(diethylamino)phenyl]-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 16635183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).