[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

C22H24BrNO6S — CID 14890599

About [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

[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 (PubChem CID 14890599) has the molecular formula C22H24BrNO6S and a molecular weight of 510.41 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]heptane-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]heptane-2-carboxylate
• PubChem CID: 14890599
• Molecular Formula: C22H24BrNO6S
• Molecular Weight: 510.41 g/mol
• Exact Mass: 509.05
• IUPAC Name: [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
• SMILES: CCSC1CC2C(C/C=C/C(=O)OC)C(=O)N2C1C(=O)OCC(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C22H24BrNO6S/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/h4,6-10,15-16,18,20H,3,5,11-12H2,1-2H3/b6-4+
• InChIKey: ZBJNJZACNATTBH-GQCTYLIASA-N
• XLogP: 3.02
• TPSA: 89.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.41
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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]heptane-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]heptane-2-carboxylate (CID 14890599) is [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.

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]heptane-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]heptane-2-carboxylate is CCSC1CC2C(C/C=C/C(=O)OC)C(=O)N2C1C(=O)OCC(=O)c1ccc(Br)cc1.

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]heptane-2-carboxylate?

The InChIKey is ZBJNJZACNATTBH-GQCTYLIASA-N. The full InChI is InChI=1S/C22H24BrNO6S/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/h4,6-10,15-16,18,20H,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]heptane-2-carboxylate?

[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 has a molecular weight of 510.41 g/mol, XLogP of 3.02, 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]heptane-2-carboxylate is sourced from PubChem (CID 14890599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).