(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C14H14N2O4S — CID 3067447

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3ccncc3)C[C@H]12
InChIInChI=1S/C14H14N2O4S/c1-7(17)11-9-6-10(21-8-2-4-15-5-3-8)12(14(19)20)16(9)13(11)18/h2-5,7,9,11,17H,6H2,1H3,(H,19,20)/t7-,9-,11-/m1/s1
InChIKeyBHPPSVRPJRLQNG-BCMRRPTOSA-N
MW306.34 g/mol
LogP1.08
Rot. Bonds4

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 3067447) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID3067447
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3ccncc3)C[C@H]12
InChIInChI=1S/C14H14N2O4S/c1-7(17)11-9-6-10(21-8-2-4-15-5-3-8)12(14(19)20)16(9)13(11)18/h2-5,7,9,11,17H,6H2,1H3,(H,19,20)/t7-,9-,11-/m1/s1
InChIKeyBHPPSVRPJRLQNG-BCMRRPTOSA-N
XLogP1.08
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-4-ylsulfanyl-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

(4R,5S,6S)-6-(1-hydroxyprop-2-enyl)-4-methyl-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15127510
(5R,6S)-3-[2-[(1-benzylpyridin-1-ium-4-yl)amino]ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 44361791
(5R,6S)-6-(1-hydroxyethyl)-3-[2-[(1-methylpyridin-1-ium-4-yl)amino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 44361803
(4R,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(1-methylpyridin-1-ium-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 44370583
(4R,6S)-3-[(1,2-dimethylpyridin-1-ium-3-yl)methylsulfanyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 44370585
(6S)-6-(1-hydroxyethyl)-7-oxo-3-(pyridin-4-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 44370599
(6S)-3-[(1,2-dimethylpyridin-1-ium-3-yl)methylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 44370622
(6S)-6-(1-hydroxyethyl)-3-[(1-methylpyridin-1-ium-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 44370637
(4R,5S,6R)-6-[(E)-3-hydroxyprop-1-enyl]-4-methyl-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 44384890
(4R,5S,6S)-6-(hydroxymethyl)-4-methyl-7-oxo-3-(pyridin-3-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 44385461
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyridin-3-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 44386343
potassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-pyridin-3-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 73345213

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 3067447) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3ccncc3)C[C@H]12.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is BHPPSVRPJRLQNG-BCMRRPTOSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-7(17)11-9-6-10(21-8-2-4-15-5-3-8)12(14(19)20)16(9)13(11)18/h2-5,7,9,11,17H,6H2,1H3,(H,19,20)/t7-,9-,11-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 306.34 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 3067447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).