6-(2-hydroxyethyl)-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H16N2O4S — CID 70417770

IUPAC6-(2-hydroxyethyl)-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(SCc2ccccn2)CC2C(CCO)C(=O)N12
InChIInChI=1S/C15H16N2O4S/c18-6-4-10-11-7-12(13(15(20)21)17(11)14(10)19)22-8-9-3-1-2-5-16-9/h1-3,5,10-11,18H,4,6-8H2,(H,20,21)
InChIKeyWQCDWTKJMQRKJS-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.22
Rot. Bonds6

About 6-(2-hydroxyethyl)-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

6-(2-hydroxyethyl)-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70417770) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 6-(2-hydroxyethyl)-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name6-(2-hydroxyethyl)-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70417770
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name6-(2-hydroxyethyl)-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(SCc2ccccn2)CC2C(CCO)C(=O)N12
InChIInChI=1S/C15H16N2O4S/c18-6-4-10-11-7-12(13(15(20)21)17(11)14(10)19)22-8-9-3-1-2-5-16-9/h1-3,5,10-11,18H,4,6-8H2,(H,20,21)
InChIKeyWQCDWTKJMQRKJS-UHFFFAOYSA-N
XLogP1.22
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(2-hydroxyethyl)-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-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,6R)-6-[(1R)-1-aminoethyl]-4-methyl-7-oxo-3-(pyridin-3-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 44384737
1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-7-oxo-3-(4-pyridinylthio)-, (5R-(5-alpha,6-alpha(R*)))-
CID 3067447
(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)-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-azidoprop-1-enyl]-4-methyl-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 44384736
(4R,5S,6R)-6-[(E)-3-anilinoprop-1-enyl]-4-methyl-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 44384833
(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

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethyl)-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 6-(2-hydroxyethyl)-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70417770) is 6-(2-hydroxyethyl)-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 6-(2-hydroxyethyl)-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 6-(2-hydroxyethyl)-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is O=C(O)C1=C(SCc2ccccn2)CC2C(CCO)C(=O)N12.
What is the InChIKey of 6-(2-hydroxyethyl)-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is WQCDWTKJMQRKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c18-6-4-10-11-7-12(13(15(20)21)17(11)14(10)19)22-8-9-3-1-2-5-16-9/h1-3,5,10-11,18H,4,6-8H2,(H,20,21).
What are the key properties of 6-(2-hydroxyethyl)-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
6-(2-hydroxyethyl)-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 320.37 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethyl)-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70417770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).