(6E)-6-[(5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C16H16N2O3S — CID 46182439

IUPAC(6E)-6-[(5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCN1CCc2sc(/C=C3/C(=O)N4C(C(=O)O)=CCC34)cc2C1
InChIInChI=1S/C16H16N2O3S/c1-17-5-4-14-9(8-17)6-10(22-14)7-11-12-2-3-13(16(20)21)18(12)15(11)19/h3,6-7,12H,2,4-5,8H2,1H3,(H,20,21)/b11-7+
InChIKeyAEUJNLBRVWDQMF-YRNVUSSQSA-N
MW316.38 g/mol
LogP1.70
Rot. Bonds2

About (6E)-6-[(5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(6E)-6-[(5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 46182439) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is (6E)-6-[(5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6E)-6-[(5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID46182439
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name(6E)-6-[(5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCN1CCc2sc(/C=C3/C(=O)N4C(C(=O)O)=CCC34)cc2C1
InChIInChI=1S/C16H16N2O3S/c1-17-5-4-14-9(8-17)6-10(22-14)7-11-12-2-3-13(16(20)21)18(12)15(11)19/h3,6-7,12H,2,4-5,8H2,1H3,(H,20,21)/b11-7+
InChIKeyAEUJNLBRVWDQMF-YRNVUSSQSA-N
XLogP1.70
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6E)-6-[(5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-[(5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (6E)-6-[(5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 46182439) is (6E)-6-[(5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (6E)-6-[(5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (6E)-6-[(5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CN1CCc2sc(/C=C3/C(=O)N4C(C(=O)O)=CCC34)cc2C1.
What is the InChIKey of (6E)-6-[(5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is AEUJNLBRVWDQMF-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-17-5-4-14-9(8-17)6-10(22-14)7-11-12-2-3-13(16(20)21)18(12)15(11)19/h3,6-7,12H,2,4-5,8H2,1H3,(H,20,21)/b11-7+.
What are the key properties of (6E)-6-[(5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(6E)-6-[(5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[(5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 46182439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).