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

C14H14N2O3S — CID 56624862

IUPAC(2S,5R)-3-methyl-7-oxo-3-(2-pyridin-2-ylethenyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C=Cc2ccccn2)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)/t11-,12+,14?/m1/s1
InChIKeyUWNBDBOXSORHJM-RJTITELWSA-N
MW290.34 g/mol
LogP1.61
Rot. Bonds3

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

(2S,5R)-3-methyl-7-oxo-3-(2-pyridin-2-ylethenyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 56624862) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is (2S,5R)-3-methyl-7-oxo-3-(2-pyridin-2-ylethenyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-3-methyl-7-oxo-3-(2-pyridin-2-ylethenyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID56624862
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name(2S,5R)-3-methyl-7-oxo-3-(2-pyridin-2-ylethenyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C=Cc2ccccn2)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)/t11-,12+,14?/m1/s1
InChIKeyUWNBDBOXSORHJM-RJTITELWSA-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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3-methyl-7-oxo-3-(2-pyridin-2-ylethenyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R)-3-methyl-7-oxo-3-(2-pyridin-2-ylethenyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 56624862) is (2S,5R)-3-methyl-7-oxo-3-(2-pyridin-2-ylethenyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-3-methyl-7-oxo-3-(2-pyridin-2-ylethenyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-3-methyl-7-oxo-3-(2-pyridin-2-ylethenyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C=Cc2ccccn2)S[C@@H]2CC(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R)-3-methyl-7-oxo-3-(2-pyridin-2-ylethenyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is UWNBDBOXSORHJM-RJTITELWSA-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)/t11-,12+,14?/m1/s1.
What are the key properties of (2S,5R)-3-methyl-7-oxo-3-(2-pyridin-2-ylethenyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R)-3-methyl-7-oxo-3-(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,5R)-3-methyl-7-oxo-3-(2-pyridin-2-ylethenyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 56624862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).