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

C31H22BrCl2N3O6S2 — CID 16635180

About ethyl 4-[(8S)-8-(3-bromophenyl)-4-[2-(3,4-dichloroanilino)-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-(3-bromophenyl)-4-[2-(3,4-dichloroanilino)-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 16635180) has the molecular formula C31H22BrCl2N3O6S2 and a molecular weight of 747.48 g/mol. Its IUPAC name is ethyl 4-[(8S)-8-(3-bromophenyl)-4-[2-(3,4-dichloroanilino)-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-(3-bromophenyl)-4-[2-(3,4-dichloroanilino)-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: 16635180
• Molecular Formula: C31H22BrCl2N3O6S2
• Molecular Weight: 747.48 g/mol
• Exact Mass: 744.95
• IUPAC Name: ethyl 4-[(8S)-8-(3-bromophenyl)-4-[2-(3,4-dichloroanilino)-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(Cl)c(Cl)c4)[C@H](c4cccc(Br)c4)C3C2=O)cc1
• InChI: InChI=1S/C31H22BrCl2N3O6S2/c1-2-43-30(41)15-6-9-19(10-7-15)37-27(39)24-23(16-4-3-5-17(32)12-16)26-29(44-25(24)28(37)40)36(31(42)45-26)14-22(38)35-18-8-11-20(33)21(34)13-18/h3-13,23-25H,2,14H2,1H3,(H,35,38)/t23-,24?,25?/m1/s1
• InChIKey: QMWFVRQUSHYUBT-CZUALIRWSA-N
• XLogP: 6.59
• 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	747.48
LogP ≤ 5	6.59
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-(3-bromophenyl)-4-[2-(3,4-dichloroanilino)-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-(3-bromophenyl)-4-[2-(3,4-dichloroanilino)-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 16635180) is ethyl 4-[(8S)-8-(3-bromophenyl)-4-[2-(3,4-dichloroanilino)-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-(3-bromophenyl)-4-[2-(3,4-dichloroanilino)-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-(3-bromophenyl)-4-[2-(3,4-dichloroanilino)-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(Cl)c(Cl)c4)[C@H](c4cccc(Br)c4)C3C2=O)cc1.

What is the InChIKey of ethyl 4-[(8S)-8-(3-bromophenyl)-4-[2-(3,4-dichloroanilino)-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 QMWFVRQUSHYUBT-CZUALIRWSA-N. The full InChI is InChI=1S/C31H22BrCl2N3O6S2/c1-2-43-30(41)15-6-9-19(10-7-15)37-27(39)24-23(16-4-3-5-17(32)12-16)26-29(44-25(24)28(37)40)36(31(42)45-26)14-22(38)35-18-8-11-20(33)21(34)13-18/h3-13,23-25H,2,14H2,1H3,(H,35,38)/t23-,24?,25?/m1/s1.

What are the key properties of ethyl 4-[(8S)-8-(3-bromophenyl)-4-[2-(3,4-dichloroanilino)-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-(3-bromophenyl)-4-[2-(3,4-dichloroanilino)-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 747.48 g/mol, XLogP of 6.59, 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-(3-bromophenyl)-4-[2-(3,4-dichloroanilino)-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 16635180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).