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

C22H22BrNO6S — CID 70525955

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 3-ethylsulfanyl-6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCSC1=C(C(=O)OCC(=O)c2ccc(Br)cc2)N2C(=O)C(C/C=C/C(=O)OC)C2C1
InChIInChI=1S/C22H22BrNO6S/c1-3-31-18-11-16-15(5-4-6-19(26)29-2)21(27)24(16)20(18)22(28)30-12-17(25)13-7-9-14(23)10-8-13/h4,6-10,15-16H,3,5,11-12H2,1-2H3/b6-4+
InChIKeyZOCNVQLTAIKDPG-GQCTYLIASA-N
MW508.39 g/mol
LogP3.49
Rot. Bonds9

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

[2-(4-bromophenyl)-2-oxoethyl] 3-ethylsulfanyl-6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70525955) has the molecular formula C22H22BrNO6S and a molecular weight of 508.39 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 3-ethylsulfanyl-6-[(E)-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-ethylsulfanyl-6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID70525955
Molecular FormulaC22H22BrNO6S
Molecular Weight508.39 g/mol
Exact Mass507.04
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 3-ethylsulfanyl-6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCSC1=C(C(=O)OCC(=O)c2ccc(Br)cc2)N2C(=O)C(C/C=C/C(=O)OC)C2C1
InChIInChI=1S/C22H22BrNO6S/c1-3-31-18-11-16-15(5-4-6-19(26)29-2)21(27)24(16)20(18)22(28)30-12-17(25)13-7-9-14(23)10-8-13/h4,6-10,15-16H,3,5,11-12H2,1-2H3/b6-4+
InChIKeyZOCNVQLTAIKDPG-GQCTYLIASA-N
XLogP3.49
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(4-bromophenyl)-2-oxoethyl] 3-ethylsulfanyl-6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

[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
[2-(4-bromophenyl)-2-oxoethyl] 3-ethylsulfanyl-6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14890599
6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-3-(2,2,2-trichloroethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70505877
[2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate
CID 874966
[2-(4-bromophenyl)-2-oxoethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7014559
[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 18275085
[2-(4-bromophenyl)-2-oxoethyl] 4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 27905025
benzyl 6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 20526337
[2-(4-bromophenyl)-2-oxoethyl] 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 23306476
[2-(4-bromophenyl)-2-oxoethyl] 4-[(3aR,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 11946541
[2-(4-bromophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98167100
[2-(4-bromophenyl)-2-oxoethyl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 3117995

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 3-ethylsulfanyl-6-[(E)-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-ethylsulfanyl-6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70525955) is [2-(4-bromophenyl)-2-oxoethyl] 3-ethylsulfanyl-6-[(E)-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-ethylsulfanyl-6-[(E)-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-ethylsulfanyl-6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CCSC1=C(C(=O)OCC(=O)c2ccc(Br)cc2)N2C(=O)C(C/C=C/C(=O)OC)C2C1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 3-ethylsulfanyl-6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is ZOCNVQLTAIKDPG-GQCTYLIASA-N. The full InChI is InChI=1S/C22H22BrNO6S/c1-3-31-18-11-16-15(5-4-6-19(26)29-2)21(27)24(16)20(18)22(28)30-12-17(25)13-7-9-14(23)10-8-13/h4,6-10,15-16H,3,5,11-12H2,1-2H3/b6-4+.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 3-ethylsulfanyl-6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] 3-ethylsulfanyl-6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 508.39 g/mol, XLogP of 3.49, 9 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-ethylsulfanyl-6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70525955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).