benzyl 3-(benzenesulfinyl)-3-chloro-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

C25H24ClNO6S — CID 54378895

About benzyl 3-(benzenesulfinyl)-3-chloro-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl 3-(benzenesulfinyl)-3-chloro-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 54378895) has the molecular formula C25H24ClNO6S and a molecular weight of 501.99 g/mol. Its IUPAC name is benzyl 3-(benzenesulfinyl)-3-chloro-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-(benzenesulfinyl)-3-chloro-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 54378895
• Molecular Formula: C25H24ClNO6S
• Molecular Weight: 501.99 g/mol
• Exact Mass: 501.10
• IUPAC Name: benzyl 3-(benzenesulfinyl)-3-chloro-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: COC(=O)C=CCC1C(=O)N2C1CC(Cl)(S(=O)c1ccccc1)C2C(=O)OCc1ccccc1
• InChI: InChI=1S/C25H24ClNO6S/c1-32-21(28)14-8-13-19-20-15-25(26,34(31)18-11-6-3-7-12-18)22(27(20)23(19)29)24(30)33-16-17-9-4-2-5-10-17/h2-12,14,19-20,22H,13,15-16H2,1H3
• InChIKey: UYNBQAYBHCNXAJ-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.99
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(benzenesulfinyl)-3-chloro-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzyl 3-(benzenesulfinyl)-3-chloro-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 54378895) is benzyl 3-(benzenesulfinyl)-3-chloro-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for benzyl 3-(benzenesulfinyl)-3-chloro-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzyl 3-(benzenesulfinyl)-3-chloro-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)C=CCC1C(=O)N2C1CC(Cl)(S(=O)c1ccccc1)C2C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 3-(benzenesulfinyl)-3-chloro-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is UYNBQAYBHCNXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO6S/c1-32-21(28)14-8-13-19-20-15-25(26,34(31)18-11-6-3-7-12-18)22(27(20)23(19)29)24(30)33-16-17-9-4-2-5-10-17/h2-12,14,19-20,22H,13,15-16H2,1H3.

What are the key properties of benzyl 3-(benzenesulfinyl)-3-chloro-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?

benzyl 3-(benzenesulfinyl)-3-chloro-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 501.99 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-(benzenesulfinyl)-3-chloro-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 54378895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).