(4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-4-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H23ClN2O7S — CID 90153480

About (4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-4-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-4-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 90153480) has the molecular formula C25H23ClN2O7S and a molecular weight of 530.99 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-4-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-4-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 90153480
• Molecular Formula: C25H23ClN2O7S
• Molecular Weight: 530.99 g/mol
• Exact Mass: 530.09
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-4-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C=C1C(CCl)=C(C(=O)OCc2ccc(OC)cc2)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2S1=O
• InChI: InChI=1S/C25H23ClN2O7S/c1-15-19(12-26)22(25(31)35-13-16-8-10-17(33-2)11-9-16)28-23(30)21(24(28)36(15)32)27-20(29)14-34-18-6-4-3-5-7-18/h3-11,21,24H,1,12-14H2,2H3,(H,27,29)/t21-,24-,36?/m1/s1
• InChIKey: QRMJGRRYLLXVDR-ZUVTYAKGSA-N
• XLogP: 2.24
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.99
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-4-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 90153480) is (4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-4-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-4-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=C1C(CCl)=C(C(=O)OCc2ccc(OC)cc2)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2S1=O.

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

The InChIKey is QRMJGRRYLLXVDR-ZUVTYAKGSA-N. The full InChI is InChI=1S/C25H23ClN2O7S/c1-15-19(12-26)22(25(31)35-13-16-8-10-17(33-2)11-9-16)28-23(30)21(24(28)36(15)32)27-20(29)14-34-18-6-4-3-5-7-18/h3-11,21,24H,1,12-14H2,2H3,(H,27,29)/t21-,24-,36?/m1/s1.

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

(4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-4-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 530.99 g/mol, XLogP of 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-4-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 90153480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).