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

C15H13NO3S — CID 118346765

IUPAC(2Z)-2-[[5-(2-methyl-4-pyridinyl)thiophen-2-yl]methylidene]-3-oxobutanoic acid
SMILESCC(=O)/C(=C/c1ccc(-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)/b13-8-
InChIKeyADIKYELOYMNTAP-JYRVWZFOSA-N
MW287.34 g/mol
LogP3.18
Rot. Bonds4

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

(2Z)-2-[[5-(2-methyl-4-pyridinyl)thiophen-2-yl]methylidene]-3-oxobutanoic acid (PubChem CID 118346765) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is (2Z)-2-[[5-(2-methyl-4-pyridinyl)thiophen-2-yl]methylidene]-3-oxobutanoic acid.

Molecular Properties

Compound Name(2Z)-2-[[5-(2-methyl-4-pyridinyl)thiophen-2-yl]methylidene]-3-oxobutanoic acid
PubChem CID118346765
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name(2Z)-2-[[5-(2-methyl-4-pyridinyl)thiophen-2-yl]methylidene]-3-oxobutanoic acid
SMILESCC(=O)/C(=C/c1ccc(-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)/b13-8-
InChIKeyADIKYELOYMNTAP-JYRVWZFOSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[5-(2-methyl-4-pyridinyl)thiophen-2-yl]methylidene]-3-oxobutanoic acid?
The IUPAC name of (2Z)-2-[[5-(2-methyl-4-pyridinyl)thiophen-2-yl]methylidene]-3-oxobutanoic acid (CID 118346765) is (2Z)-2-[[5-(2-methyl-4-pyridinyl)thiophen-2-yl]methylidene]-3-oxobutanoic acid.
What is the SMILES notation for (2Z)-2-[[5-(2-methyl-4-pyridinyl)thiophen-2-yl]methylidene]-3-oxobutanoic acid?
The canonical SMILES for (2Z)-2-[[5-(2-methyl-4-pyridinyl)thiophen-2-yl]methylidene]-3-oxobutanoic acid is CC(=O)/C(=C/c1ccc(-c2ccnc(C)c2)s1)C(=O)O.
What is the InChIKey of (2Z)-2-[[5-(2-methyl-4-pyridinyl)thiophen-2-yl]methylidene]-3-oxobutanoic acid?
The InChIKey is ADIKYELOYMNTAP-JYRVWZFOSA-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)/b13-8-.
What are the key properties of (2Z)-2-[[5-(2-methyl-4-pyridinyl)thiophen-2-yl]methylidene]-3-oxobutanoic acid?
(2Z)-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 (2Z)-2-[[5-(2-methyl-4-pyridinyl)thiophen-2-yl]methylidene]-3-oxobutanoic acid is sourced from PubChem (CID 118346765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).