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

C10H11NO4S — CID 22873189

IUPAC(2S,3S,5R)-3-methyl-7-oxo-3-[(E)-3-oxoprop-1-enyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@@]1(/C=C/C=O)S[C@@H]2CC(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C10H11NO4S/c1-10(3-2-4-12)8(9(14)15)11-6(13)5-7(11)16-10/h2-4,7-8H,5H2,1H3,(H,14,15)/b3-2+/t7-,8+,10+/m1/s1
InChIKeySLEWQNJOMDMRHR-RCRIAUEHSA-N
MW241.27 g/mol
LogP0.26
Rot. Bonds3

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

(2S,3S,5R)-3-methyl-7-oxo-3-[(E)-3-oxoprop-1-enyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22873189) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is (2S,3S,5R)-3-methyl-7-oxo-3-[(E)-3-oxoprop-1-enyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5R)-3-methyl-7-oxo-3-[(E)-3-oxoprop-1-enyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID22873189
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name(2S,3S,5R)-3-methyl-7-oxo-3-[(E)-3-oxoprop-1-enyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@@]1(/C=C/C=O)S[C@@H]2CC(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C10H11NO4S/c1-10(3-2-4-12)8(9(14)15)11-6(13)5-7(11)16-10/h2-4,7-8H,5H2,1H3,(H,14,15)/b3-2+/t7-,8+,10+/m1/s1
InChIKeySLEWQNJOMDMRHR-RCRIAUEHSA-N
XLogP0.26
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-3-methyl-7-oxo-3-[(E)-3-oxoprop-1-enyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,3S,5R)-3-methyl-7-oxo-3-[(E)-3-oxoprop-1-enyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22873189) is (2S,3S,5R)-3-methyl-7-oxo-3-[(E)-3-oxoprop-1-enyl]-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)-3-oxoprop-1-enyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3S,5R)-3-methyl-7-oxo-3-[(E)-3-oxoprop-1-enyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@@]1(/C=C/C=O)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)-3-oxoprop-1-enyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is SLEWQNJOMDMRHR-RCRIAUEHSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-10(3-2-4-12)8(9(14)15)11-6(13)5-7(11)16-10/h2-4,7-8H,5H2,1H3,(H,14,15)/b3-2+/t7-,8+,10+/m1/s1.
What are the key properties of (2S,3S,5R)-3-methyl-7-oxo-3-[(E)-3-oxoprop-1-enyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,3S,5R)-3-methyl-7-oxo-3-[(E)-3-oxoprop-1-enyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 241.27 g/mol, XLogP of 0.26, 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)-3-oxoprop-1-enyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 22873189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).