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

About ethyl 4-[8-(4-bromophenyl)-4-(2-morpholin-4-yl-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-[8-(4-bromophenyl)-4-(2-morpholin-4-yl-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 43847359) has the molecular formula C29H26BrN3O7S2 and a molecular weight of 672.58 g/mol. Its IUPAC name is ethyl 4-[8-(4-bromophenyl)-4-(2-morpholin-4-yl-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-[8-(4-bromophenyl)-4-(2-morpholin-4-yl-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	43847359
Molecular Formula	C29H26BrN3O7S2
Molecular Weight	672.58 g/mol
Exact Mass	671.04
IUPAC Name	ethyl 4-[8-(4-bromophenyl)-4-(2-morpholin-4-yl-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)N4CCOCC4)C(c4ccc(Br)cc4)C3C2=O)cc1
InChI	InChI=1S/C29H26BrN3O7S2/c1-2-40-28(37)17-5-9-19(10-6-17)33-25(35)22-21(16-3-7-18(30)8-4-16)24-27(41-23(22)26(33)36)32(29(38)42-24)15-20(34)31-11-13-39-14-12-31/h3-10,21-23H,2,11-15H2,1H3
InChIKey	ILJSUQGENJQWIK-UHFFFAOYSA-N
XLogP	3.50
TPSA	115.22 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	6
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.58
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[8-(4-bromophenyl)-4-(2-morpholin-4-yl-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-[8-(4-bromophenyl)-4-(2-morpholin-4-yl-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 43847359) is ethyl 4-[8-(4-bromophenyl)-4-(2-morpholin-4-yl-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-[8-(4-bromophenyl)-4-(2-morpholin-4-yl-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-[8-(4-bromophenyl)-4-(2-morpholin-4-yl-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)N4CCOCC4)C(c4ccc(Br)cc4)C3C2=O)cc1.

What is the InChIKey of ethyl 4-[8-(4-bromophenyl)-4-(2-morpholin-4-yl-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 ILJSUQGENJQWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrN3O7S2/c1-2-40-28(37)17-5-9-19(10-6-17)33-25(35)22-21(16-3-7-18(30)8-4-16)24-27(41-23(22)26(33)36)32(29(38)42-24)15-20(34)31-11-13-39-14-12-31/h3-10,21-23H,2,11-15H2,1H3.

What are the key properties of ethyl 4-[8-(4-bromophenyl)-4-(2-morpholin-4-yl-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-[8-(4-bromophenyl)-4-(2-morpholin-4-yl-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 672.58 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[8-(4-bromophenyl)-4-(2-morpholin-4-yl-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 43847359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).