(5R,6R)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C11H15NO4S2 — CID 22838398

IUPAC(5R,6R)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCSC1=C(C(=O)O)N2C(=O)[C@@H](C(C)(C)O)[C@H]2S1
InChIInChI=1S/C11H15NO4S2/c1-4-17-10-6(9(14)15)12-7(13)5(8(12)18-10)11(2,3)16/h5,8,16H,4H2,1-3H3,(H,14,15)/t5-,8-/m1/s1
InChIKeyISOOGRZBQVAJIU-SVGQVSJJSA-N
MW289.38 g/mol
LogP1.30
Rot. Bonds4

About (5R,6R)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6R)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22838398) has the molecular formula C11H15NO4S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (5R,6R)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6R)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID22838398
Molecular FormulaC11H15NO4S2
Molecular Weight289.38 g/mol
Exact Mass289.04
IUPAC Name(5R,6R)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCSC1=C(C(=O)O)N2C(=O)[C@@H](C(C)(C)O)[C@H]2S1
InChIInChI=1S/C11H15NO4S2/c1-4-17-10-6(9(14)15)12-7(13)5(8(12)18-10)11(2,3)16/h5,8,16H,4H2,1-3H3,(H,14,15)/t5-,8-/m1/s1
InChIKeyISOOGRZBQVAJIU-SVGQVSJJSA-N
XLogP1.30
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R,6R)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

(5R,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67683914
(5R)-3-(3-aminopropyl)-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70359396
(5R)-3-(2-amino-2-methylpropyl)sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70534611
(6S)-6-(1-hydroxyethyl)-7-oxo-3-propylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 174229495
(5R,6R)-3-[3-(benzylamino)-3-oxopropyl]sulfanyl-6-[(3S)-3-dimethylsilyloxy-2,2-dimethylpentan-3-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 173247161
(5R,6S)-6-(1-hydroxyethyl)-3-(2-hydroxyiminobutylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88699189
(5R,6R)-3-(2-aminoethylsulfanyl)-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13206760
(5R)-3-(2-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70535831
(5R,6R)-3-(2-aminoethylsulfanyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70530154
(5R,6S)-3-[(2S)-2-carboxy-2-(ethoxycarbonylamino)ethyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22826547
(5R,6S)-3-(2-carbamoyloxyethylsulfanyl)-6-[(1S)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154731762
prop-2-enyl (5R,6R)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70431260

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6R)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22838398) is (5R,6R)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6R)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6R)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CCSC1=C(C(=O)O)N2C(=O)[C@@H](C(C)(C)O)[C@H]2S1.
What is the InChIKey of (5R,6R)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is ISOOGRZBQVAJIU-SVGQVSJJSA-N. The full InChI is InChI=1S/C11H15NO4S2/c1-4-17-10-6(9(14)15)12-7(13)5(8(12)18-10)11(2,3)16/h5,8,16H,4H2,1-3H3,(H,14,15)/t5-,8-/m1/s1.
What are the key properties of (5R,6R)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6R)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22838398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).