(4-methoxyphenyl)methyl (7R)-7-amino-3-(2-iodophenyl)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H19IN2O6S2 — CID 174364423

About (4-methoxyphenyl)methyl (7R)-7-amino-3-(2-iodophenyl)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (7R)-7-amino-3-(2-iodophenyl)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 174364423) has the molecular formula C21H19IN2O6S2 and a molecular weight of 586.43 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (7R)-7-amino-3-(2-iodophenyl)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (7R)-7-amino-3-(2-iodophenyl)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 174364423
• Molecular Formula: C21H19IN2O6S2
• Molecular Weight: 586.43 g/mol
• Exact Mass: 585.97
• IUPAC Name: (4-methoxyphenyl)methyl (7R)-7-amino-3-(2-iodophenyl)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(S(=O)(=O)c3ccccc3I)CSC3[C@H](N)C(=O)N23)cc1
• InChI: InChI=1S/C21H19IN2O6S2/c1-29-13-8-6-12(7-9-13)10-30-21(26)18-16(11-31-20-17(23)19(25)24(18)20)32(27,28)15-5-3-2-4-14(15)22/h2-9,17,20H,10-11,23H2,1H3/t17-,20?/m1/s1
• InChIKey: GJHUZMLOQXQWBD-DIAVIDTQSA-N
• XLogP: 2.27
• TPSA: 116.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.43
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (7R)-7-amino-3-(2-iodophenyl)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (7R)-7-amino-3-(2-iodophenyl)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 174364423) is (4-methoxyphenyl)methyl (7R)-7-amino-3-(2-iodophenyl)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (7R)-7-amino-3-(2-iodophenyl)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (7R)-7-amino-3-(2-iodophenyl)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(S(=O)(=O)c3ccccc3I)CSC3[C@H](N)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (7R)-7-amino-3-(2-iodophenyl)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is GJHUZMLOQXQWBD-DIAVIDTQSA-N. The full InChI is InChI=1S/C21H19IN2O6S2/c1-29-13-8-6-12(7-9-13)10-30-21(26)18-16(11-31-20-17(23)19(25)24(18)20)32(27,28)15-5-3-2-4-14(15)22/h2-9,17,20H,10-11,23H2,1H3/t17-,20?/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (7R)-7-amino-3-(2-iodophenyl)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (7R)-7-amino-3-(2-iodophenyl)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 586.43 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (7R)-7-amino-3-(2-iodophenyl)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 174364423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).