prop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C20H22BrNO6S — CID 70348138

About prop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

prop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70348138) has the molecular formula C20H22BrNO6S and a molecular weight of 484.37 g/mol. Its IUPAC name is prop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70348138
• Molecular Formula: C20H22BrNO6S
• Molecular Weight: 484.37 g/mol
• Exact Mass: 483.04
• IUPAC Name: prop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: C=CCOC(=O)[C@@H]1N2C(=O)C(Br)(C(O)C(=O)c3ccccc3OC)[C@H]2SC1(C)C
• InChI: InChI=1S/C20H22BrNO6S/c1-5-10-28-16(25)14-19(2,3)29-18-20(21,17(26)22(14)18)15(24)13(23)11-8-6-7-9-12(11)27-4/h5-9,14-15,18,24H,1,10H2,2-4H3/t14-,15?,18+,20?/m0/s1
• InChIKey: ZIZCKZTUIBEAJV-ZALKRGLMSA-N
• XLogP: 2.16
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.37
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of prop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70348138) is prop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for prop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for prop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C=CCOC(=O)[C@@H]1N2C(=O)C(Br)(C(O)C(=O)c3ccccc3OC)[C@H]2SC1(C)C.

What is the InChIKey of prop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is ZIZCKZTUIBEAJV-ZALKRGLMSA-N. The full InChI is InChI=1S/C20H22BrNO6S/c1-5-10-28-16(25)14-19(2,3)29-18-20(21,17(26)22(14)18)15(24)13(23)11-8-6-7-9-12(11)27-4/h5-9,14-15,18,24H,1,10H2,2-4H3/t14-,15?,18+,20?/m0/s1.

What are the key properties of prop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

prop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 484.37 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2S,5R)-6-bromo-6-[1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70348138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).