2-[(3S,4R)-1-(4-bromo-3-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]-5-nitroisoindole-1,3-dione

C22H14BrN3O5S — CID 92847820

About 2-[(3S,4R)-1-(4-bromo-3-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]-5-nitroisoindole-1,3-dione

2-[(3S,4R)-1-(4-bromo-3-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]-5-nitroisoindole-1,3-dione (PubChem CID 92847820) has the molecular formula C22H14BrN3O5S and a molecular weight of 512.34 g/mol. Its IUPAC name is 2-[(3S,4R)-1-(4-bromo-3-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]-5-nitroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(3S,4R)-1-(4-bromo-3-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]-5-nitroisoindole-1,3-dione
• PubChem CID: 92847820
• Molecular Formula: C22H14BrN3O5S
• Molecular Weight: 512.34 g/mol
• Exact Mass: 510.98
• IUPAC Name: 2-[(3S,4R)-1-(4-bromo-3-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]-5-nitroisoindole-1,3-dione
• SMILES: Cc1cc(N2C(=O)[C@@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@@H]2c2cccs2)ccc1Br
• InChI: InChI=1S/C22H14BrN3O5S/c1-11-9-12(5-7-16(11)23)24-18(17-3-2-8-32-17)19(22(24)29)25-20(27)14-6-4-13(26(30)31)10-15(14)21(25)28/h2-10,18-19H,1H3/t18-,19-/m0/s1
• InChIKey: GCWNBXCJMFEZMA-OALUTQOASA-N
• XLogP: 4.48
• TPSA: 100.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.34
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-1-(4-bromo-3-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]-5-nitroisoindole-1,3-dione?

The IUPAC name of 2-[(3S,4R)-1-(4-bromo-3-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]-5-nitroisoindole-1,3-dione (CID 92847820) is 2-[(3S,4R)-1-(4-bromo-3-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]-5-nitroisoindole-1,3-dione.

What is the SMILES notation for 2-[(3S,4R)-1-(4-bromo-3-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]-5-nitroisoindole-1,3-dione?

The canonical SMILES for 2-[(3S,4R)-1-(4-bromo-3-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]-5-nitroisoindole-1,3-dione is Cc1cc(N2C(=O)[C@@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@@H]2c2cccs2)ccc1Br.

What is the InChIKey of 2-[(3S,4R)-1-(4-bromo-3-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]-5-nitroisoindole-1,3-dione?

The InChIKey is GCWNBXCJMFEZMA-OALUTQOASA-N. The full InChI is InChI=1S/C22H14BrN3O5S/c1-11-9-12(5-7-16(11)23)24-18(17-3-2-8-32-17)19(22(24)29)25-20(27)14-6-4-13(26(30)31)10-15(14)21(25)28/h2-10,18-19H,1H3/t18-,19-/m0/s1.

What are the key properties of 2-[(3S,4R)-1-(4-bromo-3-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]-5-nitroisoindole-1,3-dione?

2-[(3S,4R)-1-(4-bromo-3-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]-5-nitroisoindole-1,3-dione has a molecular weight of 512.34 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4R)-1-(4-bromo-3-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 92847820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).