(4-methoxyphenyl)methyl (6S)-4-bromo-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H23BrN2O6S — CID 54462575

About (4-methoxyphenyl)methyl (6S)-4-bromo-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6S)-4-bromo-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54462575) has the molecular formula C24H23BrN2O6S and a molecular weight of 547.43 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6S)-4-bromo-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6S)-4-bromo-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54462575
• Molecular Formula: C24H23BrN2O6S
• Molecular Weight: 547.43 g/mol
• Exact Mass: 546.05
• IUPAC Name: (4-methoxyphenyl)methyl (6S)-4-bromo-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(C)C(Br)S(=O)[C@H]3C(NC(=O)Cc4ccccc4)C(=O)N23)cc1
• InChI: InChI=1S/C24H23BrN2O6S/c1-14-20(24(30)33-13-16-8-10-17(32-2)11-9-16)27-22(29)19(23(27)34(31)21(14)25)26-18(28)12-15-6-4-3-5-7-15/h3-11,19,21,23H,12-13H2,1-2H3,(H,26,28)/t19?,21?,23-,34?/m0/s1
• InChIKey: XCQDAFARIITKTD-JYTXLRSRSA-N
• XLogP: 2.39
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.43
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6S)-4-bromo-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6S)-4-bromo-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54462575) is (4-methoxyphenyl)methyl (6S)-4-bromo-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6S)-4-bromo-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6S)-4-bromo-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(C)C(Br)S(=O)[C@H]3C(NC(=O)Cc4ccccc4)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (6S)-4-bromo-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is XCQDAFARIITKTD-JYTXLRSRSA-N. The full InChI is InChI=1S/C24H23BrN2O6S/c1-14-20(24(30)33-13-16-8-10-17(32-2)11-9-16)27-22(29)19(23(27)34(31)21(14)25)26-18(28)12-15-6-4-3-5-7-15/h3-11,19,21,23H,12-13H2,1-2H3,(H,26,28)/t19?,21?,23-,34?/m0/s1.

What are the key properties of (4-methoxyphenyl)methyl (6S)-4-bromo-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6S)-4-bromo-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 547.43 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6S)-4-bromo-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54462575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).