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

C14H14N2O4S — CID 56638597

IUPAC6-(1-hydroxyethyl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)=C(Sc3ccccn3)CC12
InChIInChI=1S/C14H14N2O4S/c1-7(17)11-8-6-9(21-10-4-2-3-5-15-10)12(14(19)20)16(8)13(11)18/h2-5,7-8,11,17H,6H2,1H3,(H,19,20)
InChIKeyUDYFLAPXXHQADH-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.08
Rot. Bonds4

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

6-(1-hydroxyethyl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 56638597) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 6-(1-hydroxyethyl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name6-(1-hydroxyethyl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID56638597
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name6-(1-hydroxyethyl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)=C(Sc3ccccn3)CC12
InChIInChI=1S/C14H14N2O4S/c1-7(17)11-8-6-9(21-10-4-2-3-5-15-10)12(14(19)20)16(8)13(11)18/h2-5,7-8,11,17H,6H2,1H3,(H,19,20)
InChIKeyUDYFLAPXXHQADH-UHFFFAOYSA-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 6-(1-hydroxyethyl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyrimidin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22819768
6-(1-hydroxyethyl)-7-oxo-3-pyridin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56626731
(4-nitrophenyl)methyl 6-(1-hydroxyethyl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70548365
6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70822774
(5R,6R)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54316396
(5R,6R)-3-(2-carboxyethenylsulfanyl)-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54558517
potassium (5R,6R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 157122389
3-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70433166
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(1-phenylethenyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10732887
3-(3-aminobut-1-enylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70520207
(5R,6R)-3-(3-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70540616
(5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67787715

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxyethyl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 6-(1-hydroxyethyl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 56638597) is 6-(1-hydroxyethyl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 6-(1-hydroxyethyl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 6-(1-hydroxyethyl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)C1C(=O)N2C(C(=O)O)=C(Sc3ccccn3)CC12.
What is the InChIKey of 6-(1-hydroxyethyl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is UDYFLAPXXHQADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-7(17)11-8-6-9(21-10-4-2-3-5-15-10)12(14(19)20)16(8)13(11)18/h2-5,7-8,11,17H,6H2,1H3,(H,19,20).
What are the key properties of 6-(1-hydroxyethyl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
6-(1-hydroxyethyl)-7-oxo-3-pyridin-2-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 6-(1-hydroxyethyl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 56638597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).