2-[[5-(2-methyl-4-pyridinyl)thiophen-2-yl]methylidene]-3-oxobutanoic acid

C15H13NO3S — CID 123685593

IUPAC2-[[5-(2-methyl-4-pyridinyl)thiophen-2-yl]methylidene]-3-oxobutanoic acid
SMILESCC(=O)C(=Cc1ccc(-c2ccnc(C)c2)s1)C(=O)O
InChIInChI=1S/C15H13NO3S/c1-9-7-11(5-6-16-9)14-4-3-12(20-14)8-13(10(2)17)15(18)19/h3-8H,1-2H3,(H,18,19)
InChIKeyADIKYELOYMNTAP-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.18
Rot. Bonds4

About 2-[[5-(2-methyl-4-pyridinyl)thiophen-2-yl]methylidene]-3-oxobutanoic acid

2-[[5-(2-methyl-4-pyridinyl)thiophen-2-yl]methylidene]-3-oxobutanoic acid (PubChem CID 123685593) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[[5-(2-methyl-4-pyridinyl)thiophen-2-yl]methylidene]-3-oxobutanoic acid.

Molecular Properties

Compound Name2-[[5-(2-methyl-4-pyridinyl)thiophen-2-yl]methylidene]-3-oxobutanoic acid
PubChem CID123685593
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name2-[[5-(2-methyl-4-pyridinyl)thiophen-2-yl]methylidene]-3-oxobutanoic acid
SMILESCC(=O)C(=Cc1ccc(-c2ccnc(C)c2)s1)C(=O)O
InChIInChI=1S/C15H13NO3S/c1-9-7-11(5-6-16-9)14-4-3-12(20-14)8-13(10(2)17)15(18)19/h3-8H,1-2H3,(H,18,19)
InChIKeyADIKYELOYMNTAP-UHFFFAOYSA-N
XLogP3.18
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methyl-4-pyridinyl)thiophen-2-yl]methylidene]-3-oxobutanoic acid?
The IUPAC name of 2-[[5-(2-methyl-4-pyridinyl)thiophen-2-yl]methylidene]-3-oxobutanoic acid (CID 123685593) is 2-[[5-(2-methyl-4-pyridinyl)thiophen-2-yl]methylidene]-3-oxobutanoic acid.
What is the SMILES notation for 2-[[5-(2-methyl-4-pyridinyl)thiophen-2-yl]methylidene]-3-oxobutanoic acid?
The canonical SMILES for 2-[[5-(2-methyl-4-pyridinyl)thiophen-2-yl]methylidene]-3-oxobutanoic acid is CC(=O)C(=Cc1ccc(-c2ccnc(C)c2)s1)C(=O)O.
What is the InChIKey of 2-[[5-(2-methyl-4-pyridinyl)thiophen-2-yl]methylidene]-3-oxobutanoic acid?
The InChIKey is ADIKYELOYMNTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-9-7-11(5-6-16-9)14-4-3-12(20-14)8-13(10(2)17)15(18)19/h3-8H,1-2H3,(H,18,19).
What are the key properties of 2-[[5-(2-methyl-4-pyridinyl)thiophen-2-yl]methylidene]-3-oxobutanoic acid?
2-[[5-(2-methyl-4-pyridinyl)thiophen-2-yl]methylidene]-3-oxobutanoic acid has a molecular weight of 287.34 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methyl-4-pyridinyl)thiophen-2-yl]methylidene]-3-oxobutanoic acid is sourced from PubChem (CID 123685593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).