(2S,3S,5R)-3-methyl-7-oxo-3-[(E)-2-pyridin-2-ylethenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C14H14N2O3S — CID 22873207

IUPAC(2S,3S,5R)-3-methyl-7-oxo-3-[(E)-2-pyridin-2-ylethenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@@]1(/C=C/c2ccccn2)S[C@@H]2CC(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C14H14N2O3S/c1-14(6-5-9-4-2-3-7-15-9)12(13(18)19)16-10(17)8-11(16)20-14/h2-7,11-12H,8H2,1H3,(H,18,19)/b6-5+/t11-,12+,14+/m1/s1
InChIKeyUWNBDBOXSORHJM-YCZHAMCGSA-N
MW290.34 g/mol
LogP1.61
Rot. Bonds3

About (2S,3S,5R)-3-methyl-7-oxo-3-[(E)-2-pyridin-2-ylethenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3S,5R)-3-methyl-7-oxo-3-[(E)-2-pyridin-2-ylethenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22873207) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is (2S,3S,5R)-3-methyl-7-oxo-3-[(E)-2-pyridin-2-ylethenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5R)-3-methyl-7-oxo-3-[(E)-2-pyridin-2-ylethenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID22873207
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name(2S,3S,5R)-3-methyl-7-oxo-3-[(E)-2-pyridin-2-ylethenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@@]1(/C=C/c2ccccn2)S[C@@H]2CC(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C14H14N2O3S/c1-14(6-5-9-4-2-3-7-15-9)12(13(18)19)16-10(17)8-11(16)20-14/h2-7,11-12H,8H2,1H3,(H,18,19)/b6-5+/t11-,12+,14+/m1/s1
InChIKeyUWNBDBOXSORHJM-YCZHAMCGSA-N
XLogP1.61
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3S,5R)-3-methyl-7-oxo-3-[(E)-2-pyridin-2-ylethenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3R,5R,6Z)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 9822428
(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trifluoromethanesulfonate
CID 10838633
sodium (2S,3R,6Z)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 44303374
sodium (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(Z)-2-pyridin-2-ylethenyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 44347974
(4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid
CID 12915826
(2S,5R,6Z)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 44624624
(2S)-3,3-dimethyl-6-[(1-methylpyridin-1-ium-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 44361833
(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-hydroxyprop-1-enyl]-4-methyl-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 44384890
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(4-pyridin-4-yltriazol-1-yl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 44436689
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(4-pyridin-3-yltriazol-1-yl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 44436690
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(4-pyridin-2-yltriazol-1-yl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 44436691

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-3-methyl-7-oxo-3-[(E)-2-pyridin-2-ylethenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,3S,5R)-3-methyl-7-oxo-3-[(E)-2-pyridin-2-ylethenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22873207) is (2S,3S,5R)-3-methyl-7-oxo-3-[(E)-2-pyridin-2-ylethenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,5R)-3-methyl-7-oxo-3-[(E)-2-pyridin-2-ylethenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3S,5R)-3-methyl-7-oxo-3-[(E)-2-pyridin-2-ylethenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@@]1(/C=C/c2ccccn2)S[C@@H]2CC(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,3S,5R)-3-methyl-7-oxo-3-[(E)-2-pyridin-2-ylethenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is UWNBDBOXSORHJM-YCZHAMCGSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-14(6-5-9-4-2-3-7-15-9)12(13(18)19)16-10(17)8-11(16)20-14/h2-7,11-12H,8H2,1H3,(H,18,19)/b6-5+/t11-,12+,14+/m1/s1.
What are the key properties of (2S,3S,5R)-3-methyl-7-oxo-3-[(E)-2-pyridin-2-ylethenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,3S,5R)-3-methyl-7-oxo-3-[(E)-2-pyridin-2-ylethenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 290.34 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-3-methyl-7-oxo-3-[(E)-2-pyridin-2-ylethenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 22873207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).