[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

IUPAC[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
SMILESCCSC1CC2C(C/C=C/C(=O)OC)C(=O)N2C1C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=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+
InChIKeyZBJNJZACNATTBH-GQCTYLIASA-N
MW510.41 g/mol
LogP3.02
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]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 CID14890599
Molecular FormulaC22H24BrNO6S
Molecular Weight510.41 g/mol
Exact Mass509.05
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
SMILESCCSC1CC2C(C/C=C/C(=O)OC)C(=O)N2C1C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=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+
InChIKeyZBJNJZACNATTBH-GQCTYLIASA-N
XLogP3.02
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.41
LogP ≤ 53.02
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-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).