(6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-phenoxyacetamide

C16H18N2O5S — CID 70522482

IUPAC(6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-phenoxyacetamide
SMILESCC1=C(C(=O)O)N2C(=O)C[C@@H]2SC1.NC(=O)COc1ccccc1
InChIInChI=1S/C8H9NO3S.C8H9NO2/c1-4-3-13-6-2-5(10)9(6)7(4)8(11)12;9-8(10)6-11-7-4-2-1-3-5-7/h6H,2-3H2,1H3,(H,11,12);1-5H,6H2,(H2,9,10)/t6-;/m0./s1
InChIKeyAVZUNNVWEONUCI-RGMNGODLSA-N
MW350.40 g/mol
LogP1.20
Rot. Bonds4

About (6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-phenoxyacetamide

(6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-phenoxyacetamide (PubChem CID 70522482) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is (6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-phenoxyacetamide.

Molecular Properties

Compound Name(6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-phenoxyacetamide
PubChem CID70522482
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name(6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-phenoxyacetamide
SMILESCC1=C(C(=O)O)N2C(=O)C[C@@H]2SC1.NC(=O)COc1ccccc1
InChIInChI=1S/C8H9NO3S.C8H9NO2/c1-4-3-13-6-2-5(10)9(6)7(4)8(11)12;9-8(10)6-11-7-4-2-1-3-5-7/h6H,2-3H2,1H3,(H,11,12);1-5H,6H2,(H2,9,10)/t6-;/m0./s1
InChIKeyAVZUNNVWEONUCI-RGMNGODLSA-N
XLogP1.20
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-phenoxyacetamide?
The IUPAC name of (6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-phenoxyacetamide (CID 70522482) is (6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-phenoxyacetamide.
What is the SMILES notation for (6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-phenoxyacetamide?
The canonical SMILES for (6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-phenoxyacetamide is CC1=C(C(=O)O)N2C(=O)C[C@@H]2SC1.NC(=O)COc1ccccc1.
What is the InChIKey of (6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-phenoxyacetamide?
The InChIKey is AVZUNNVWEONUCI-RGMNGODLSA-N. The full InChI is InChI=1S/C8H9NO3S.C8H9NO2/c1-4-3-13-6-2-5(10)9(6)7(4)8(11)12;9-8(10)6-11-7-4-2-1-3-5-7/h6H,2-3H2,1H3,(H,11,12);1-5H,6H2,(H2,9,10)/t6-;/m0./s1.
What are the key properties of (6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-phenoxyacetamide?
(6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-phenoxyacetamide has a molecular weight of 350.40 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-phenoxyacetamide is sourced from PubChem (CID 70522482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).