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

C22H21BrN2O5S — CID 70347879

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

prop-2-enyl (2S,5R,6S)-6-bromo-6-[(1R)-1-hydroxy-2-oxo-2-quinolin-3-ylethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70347879) has the molecular formula C22H21BrN2O5S and a molecular weight of 505.39 g/mol. Its IUPAC name is prop-2-enyl (2S,5R,6S)-6-bromo-6-[(1R)-1-hydroxy-2-oxo-2-quinolin-3-ylethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2S,5R,6S)-6-bromo-6-[(1R)-1-hydroxy-2-oxo-2-quinolin-3-ylethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70347879
• Molecular Formula: C22H21BrN2O5S
• Molecular Weight: 505.39 g/mol
• Exact Mass: 504.04
• IUPAC Name: prop-2-enyl (2S,5R,6S)-6-bromo-6-[(1R)-1-hydroxy-2-oxo-2-quinolin-3-ylethyl]-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@H](O)C(=O)c3cnc4ccccc4c3)[C@H]2SC1(C)C
• InChI: InChI=1S/C22H21BrN2O5S/c1-4-9-30-18(28)16-21(2,3)31-20-22(23,19(29)25(16)20)17(27)15(26)13-10-12-7-5-6-8-14(12)24-11-13/h4-8,10-11,16-17,20,27H,1,9H2,2-3H3/t16-,17+,20+,22-/m0/s1
• InChIKey: JIXXLWCWYYCOPD-CIBWYJFOSA-N
• XLogP: 2.70
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.39
LogP ≤ 5	2.70
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,6S)-6-bromo-6-[(1R)-1-hydroxy-2-oxo-2-quinolin-3-ylethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of prop-2-enyl (2S,5R,6S)-6-bromo-6-[(1R)-1-hydroxy-2-oxo-2-quinolin-3-ylethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70347879) is prop-2-enyl (2S,5R,6S)-6-bromo-6-[(1R)-1-hydroxy-2-oxo-2-quinolin-3-ylethyl]-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,6S)-6-bromo-6-[(1R)-1-hydroxy-2-oxo-2-quinolin-3-ylethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for prop-2-enyl (2S,5R,6S)-6-bromo-6-[(1R)-1-hydroxy-2-oxo-2-quinolin-3-ylethyl]-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@H](O)C(=O)c3cnc4ccccc4c3)[C@H]2SC1(C)C.

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

The InChIKey is JIXXLWCWYYCOPD-CIBWYJFOSA-N. The full InChI is InChI=1S/C22H21BrN2O5S/c1-4-9-30-18(28)16-21(2,3)31-20-22(23,19(29)25(16)20)17(27)15(26)13-10-12-7-5-6-8-14(12)24-11-13/h4-8,10-11,16-17,20,27H,1,9H2,2-3H3/t16-,17+,20+,22-/m0/s1.

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

prop-2-enyl (2S,5R,6S)-6-bromo-6-[(1R)-1-hydroxy-2-oxo-2-quinolin-3-ylethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 505.39 g/mol, XLogP of 2.70, 6 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,6S)-6-bromo-6-[(1R)-1-hydroxy-2-oxo-2-quinolin-3-ylethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70347879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).