[[2-(2-benzyl-4-methoxyphenyl)sulfanylacetyl]amino] (6R)-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H23ClN2O5S2 — CID 87836752

IUPAC[[2-(2-benzyl-4-methoxyphenyl)sulfanylacetyl]amino] (6R)-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(SCC(=O)NOC(=O)C2=C(CCl)CS[C@@H]3CC(=O)N23)c(Cc2ccccc2)c1
InChIInChI=1S/C24H23ClN2O5S2/c1-31-18-7-8-19(16(10-18)9-15-5-3-2-4-6-15)33-14-20(28)26-32-24(30)23-17(12-25)13-34-22-11-21(29)27(22)23/h2-8,10,22H,9,11-14H2,1H3,(H,26,28)/t22-/m1/s1
InChIKeyOSDZFHRXEOGPQX-JOCHJYFZSA-N
MW519.04 g/mol
LogP3.75
Rot. Bonds8

About [[2-(2-benzyl-4-methoxyphenyl)sulfanylacetyl]amino] (6R)-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

[[2-(2-benzyl-4-methoxyphenyl)sulfanylacetyl]amino] (6R)-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 87836752) has the molecular formula C24H23ClN2O5S2 and a molecular weight of 519.04 g/mol. Its IUPAC name is [[2-(2-benzyl-4-methoxyphenyl)sulfanylacetyl]amino] (6R)-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name[[2-(2-benzyl-4-methoxyphenyl)sulfanylacetyl]amino] (6R)-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID87836752
Molecular FormulaC24H23ClN2O5S2
Molecular Weight519.04 g/mol
Exact Mass518.07
IUPAC Name[[2-(2-benzyl-4-methoxyphenyl)sulfanylacetyl]amino] (6R)-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(SCC(=O)NOC(=O)C2=C(CCl)CS[C@@H]3CC(=O)N23)c(Cc2ccccc2)c1
InChIInChI=1S/C24H23ClN2O5S2/c1-31-18-7-8-19(16(10-18)9-15-5-3-2-4-6-15)33-14-20(28)26-32-24(30)23-17(12-25)13-34-22-11-21(29)27(22)23/h2-8,10,22H,9,11-14H2,1H3,(H,26,28)/t22-/m1/s1
InChIKeyOSDZFHRXEOGPQX-JOCHJYFZSA-N
XLogP3.75
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.04
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[2-(2-benzyl-4-methoxyphenyl)sulfanylacetyl]amino] (6R)-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[2-(2-benzyl-4-methoxyphenyl)sulfanylacetyl]amino] (6R)-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of [[2-(2-benzyl-4-methoxyphenyl)sulfanylacetyl]amino] (6R)-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 87836752) is [[2-(2-benzyl-4-methoxyphenyl)sulfanylacetyl]amino] (6R)-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for [[2-(2-benzyl-4-methoxyphenyl)sulfanylacetyl]amino] (6R)-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for [[2-(2-benzyl-4-methoxyphenyl)sulfanylacetyl]amino] (6R)-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(SCC(=O)NOC(=O)C2=C(CCl)CS[C@@H]3CC(=O)N23)c(Cc2ccccc2)c1.
What is the InChIKey of [[2-(2-benzyl-4-methoxyphenyl)sulfanylacetyl]amino] (6R)-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is OSDZFHRXEOGPQX-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H23ClN2O5S2/c1-31-18-7-8-19(16(10-18)9-15-5-3-2-4-6-15)33-14-20(28)26-32-24(30)23-17(12-25)13-34-22-11-21(29)27(22)23/h2-8,10,22H,9,11-14H2,1H3,(H,26,28)/t22-/m1/s1.
What are the key properties of [[2-(2-benzyl-4-methoxyphenyl)sulfanylacetyl]amino] (6R)-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
[[2-(2-benzyl-4-methoxyphenyl)sulfanylacetyl]amino] (6R)-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 519.04 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(2-benzyl-4-methoxyphenyl)sulfanylacetyl]amino] (6R)-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 87836752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).