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

C24H23ClN2O5S2 — CID 90935275

IUPAC[[2-(2-benzyl-4-methoxyphenyl)sulfanylacetyl]amino] (6S)-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-/m0/s1
InChIKeyOSDZFHRXEOGPQX-QFIPXVFZSA-N
MW519.04 g/mol
LogP3.75
Rot. Bonds8

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

[[2-(2-benzyl-4-methoxyphenyl)sulfanylacetyl]amino] (6S)-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 90935275) 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] (6S)-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] (6S)-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID90935275
Molecular FormulaC24H23ClN2O5S2
Molecular Weight519.04 g/mol
Exact Mass518.07
IUPAC Name[[2-(2-benzyl-4-methoxyphenyl)sulfanylacetyl]amino] (6S)-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-/m0/s1
InChIKeyOSDZFHRXEOGPQX-QFIPXVFZSA-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] (6S)-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

benzhydryl 3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 141141909
(4-methoxyphenyl)methyl (6S,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22838419
(4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-7-[[2-(3,4-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 69444758
(4-methoxyphenyl)methyl (6R,7R)-3-[2-[4-(chloromethyl)phenyl]ethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 138517603
(4-methoxyphenyl)methyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 102522897
(4-methoxyphenyl)methyl (6S)-7-acetamido-3-(chloromethyl)-8-oxo-7-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70388444
(3,5-dimethoxyphenyl)methyl (6S)-3-(bromomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54463447
(6R)-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70165325
(4-methoxyphenyl)methyl (6S)-3-(chloromethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67918108
methyl 2-benzyl-4-methoxybenzoate
CID 166447478
(4-methoxyphenyl)methyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10919521
(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67128725

Frequently Asked Questions

What is the IUPAC name of [[2-(2-benzyl-4-methoxyphenyl)sulfanylacetyl]amino] (6S)-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] (6S)-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 90935275) is [[2-(2-benzyl-4-methoxyphenyl)sulfanylacetyl]amino] (6S)-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] (6S)-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] (6S)-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] (6S)-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is OSDZFHRXEOGPQX-QFIPXVFZSA-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-/m0/s1.
What are the key properties of [[2-(2-benzyl-4-methoxyphenyl)sulfanylacetyl]amino] (6S)-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
[[2-(2-benzyl-4-methoxyphenyl)sulfanylacetyl]amino] (6S)-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] (6S)-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 90935275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).