[2-(4-bromophenyl)-2-oxoethyl] 3-tert-butylsulfinyl-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C24H26BrNO7S — CID 54057814

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 3-tert-butylsulfinyl-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOC(=O)C=CCC1C(=O)N2C(C(=O)OCC(=O)c3ccc(Br)cc3)=C(S(=O)C(C)(C)C)CC12
InChIInChI=1S/C24H26BrNO7S/c1-24(2,3)34(31)19-12-17-16(6-5-7-20(28)32-4)22(29)26(17)21(19)23(30)33-13-18(27)14-8-10-15(25)11-9-14/h5,7-11,16-17H,6,12-13H2,1-4H3
InChIKeyLXMXZIUFQACFGZ-UHFFFAOYSA-N
MW552.44 g/mol
LogP3.28
Rot. Bonds8

About [2-(4-bromophenyl)-2-oxoethyl] 3-tert-butylsulfinyl-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] 3-tert-butylsulfinyl-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 54057814) has the molecular formula C24H26BrNO7S and a molecular weight of 552.44 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 3-tert-butylsulfinyl-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 3-tert-butylsulfinyl-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID54057814
Molecular FormulaC24H26BrNO7S
Molecular Weight552.44 g/mol
Exact Mass551.06
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 3-tert-butylsulfinyl-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOC(=O)C=CCC1C(=O)N2C(C(=O)OCC(=O)c3ccc(Br)cc3)=C(S(=O)C(C)(C)C)CC12
InChIInChI=1S/C24H26BrNO7S/c1-24(2,3)34(31)19-12-17-16(6-5-7-20(28)32-4)22(29)26(17)21(19)23(30)33-13-18(27)14-8-10-15(25)11-9-14/h5,7-11,16-17H,6,12-13H2,1-4H3
InChIKeyLXMXZIUFQACFGZ-UHFFFAOYSA-N
XLogP3.28
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.44
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 3-tert-butylsulfinyl-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 3-tert-butylsulfinyl-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 54057814) is [2-(4-bromophenyl)-2-oxoethyl] 3-tert-butylsulfinyl-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 3-tert-butylsulfinyl-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 3-tert-butylsulfinyl-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is COC(=O)C=CCC1C(=O)N2C(C(=O)OCC(=O)c3ccc(Br)cc3)=C(S(=O)C(C)(C)C)CC12.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 3-tert-butylsulfinyl-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is LXMXZIUFQACFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrNO7S/c1-24(2,3)34(31)19-12-17-16(6-5-7-20(28)32-4)22(29)26(17)21(19)23(30)33-13-18(27)14-8-10-15(25)11-9-14/h5,7-11,16-17H,6,12-13H2,1-4H3.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 3-tert-butylsulfinyl-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] 3-tert-butylsulfinyl-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 552.44 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 3-tert-butylsulfinyl-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 54057814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).