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

C31H24BrN3O6S2 — CID 19248029

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

ethyl 4-[(1R,8R,9R)-4-(2-anilino-2-oxoethyl)-8-(3-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (PubChem CID 19248029) has the molecular formula C31H24BrN3O6S2 and a molecular weight of 678.59 g/mol. Its IUPAC name is ethyl 4-[(1R,8R,9R)-4-(2-anilino-2-oxoethyl)-8-(3-bromophenyl)-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-[(1R,8R,9R)-4-(2-anilino-2-oxoethyl)-8-(3-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• PubChem CID: 19248029
• Molecular Formula: C31H24BrN3O6S2
• Molecular Weight: 678.59 g/mol
• Exact Mass: 677.03
• IUPAC Name: ethyl 4-[(1R,8R,9R)-4-(2-anilino-2-oxoethyl)-8-(3-bromophenyl)-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](c4cccc(Br)c4)c4sc(=O)n(CC(=O)Nc5ccccc5)c4S[C@H]3C2=O)cc1
• InChI: InChI=1S/C31H24BrN3O6S2/c1-2-41-30(39)17-11-13-21(14-12-17)35-27(37)24-23(18-7-6-8-19(32)15-18)26-29(42-25(24)28(35)38)34(31(40)43-26)16-22(36)33-20-9-4-3-5-10-20/h3-15,23-25H,2,16H2,1H3,(H,33,36)/t23-,24-,25+/m0/s1
• InChIKey: AXGJVRZDVPHHQR-CCDWMCETSA-N
• XLogP: 5.28
• TPSA: 114.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.59
LogP ≤ 5	5.28
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-[(1R,8R,9R)-4-(2-anilino-2-oxoethyl)-8-(3-bromophenyl)-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-[(1R,8R,9R)-4-(2-anilino-2-oxoethyl)-8-(3-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 19248029) is ethyl 4-[(1R,8R,9R)-4-(2-anilino-2-oxoethyl)-8-(3-bromophenyl)-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-[(1R,8R,9R)-4-(2-anilino-2-oxoethyl)-8-(3-bromophenyl)-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-[(1R,8R,9R)-4-(2-anilino-2-oxoethyl)-8-(3-bromophenyl)-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](c4cccc(Br)c4)c4sc(=O)n(CC(=O)Nc5ccccc5)c4S[C@H]3C2=O)cc1.

What is the InChIKey of ethyl 4-[(1R,8R,9R)-4-(2-anilino-2-oxoethyl)-8-(3-bromophenyl)-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 AXGJVRZDVPHHQR-CCDWMCETSA-N. The full InChI is InChI=1S/C31H24BrN3O6S2/c1-2-41-30(39)17-11-13-21(14-12-17)35-27(37)24-23(18-7-6-8-19(32)15-18)26-29(42-25(24)28(35)38)34(31(40)43-26)16-22(36)33-20-9-4-3-5-10-20/h3-15,23-25H,2,16H2,1H3,(H,33,36)/t23-,24-,25+/m0/s1.

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

ethyl 4-[(1R,8R,9R)-4-(2-anilino-2-oxoethyl)-8-(3-bromophenyl)-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 678.59 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1R,8R,9R)-4-(2-anilino-2-oxoethyl)-8-(3-bromophenyl)-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 19248029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).