(E)-3-[5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid

C13H13N3O4S — CID 106422685

IUPAC(E)-3-[5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1nc(CCNC(=O)c2ccc(/C=C/C(=O)O)s2)no1
InChIInChI=1S/C13H13N3O4S/c1-8-15-11(16-20-8)6-7-14-13(19)10-4-2-9(21-10)3-5-12(17)18/h2-5H,6-7H2,1H3,(H,14,19)(H,17,18)/b5-3+
InChIKeyJYYTUZHWLILPMY-HWKANZROSA-N
MW307.33 g/mol
LogP1.51
Rot. Bonds6

About (E)-3-[5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 106422685) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is (E)-3-[5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID106422685
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name(E)-3-[5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1nc(CCNC(=O)c2ccc(/C=C/C(=O)O)s2)no1
InChIInChI=1S/C13H13N3O4S/c1-8-15-11(16-20-8)6-7-14-13(19)10-4-2-9(21-10)3-5-12(17)18/h2-5H,6-7H2,1H3,(H,14,19)(H,17,18)/b5-3+
InChIKeyJYYTUZHWLILPMY-HWKANZROSA-N
XLogP1.51
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic 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 (E)-3-[5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 106422685) is (E)-3-[5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid is Cc1nc(CCNC(=O)c2ccc(/C=C/C(=O)O)s2)no1.
What is the InChIKey of (E)-3-[5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is JYYTUZHWLILPMY-HWKANZROSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-8-15-11(16-20-8)6-7-14-13(19)10-4-2-9(21-10)3-5-12(17)18/h2-5H,6-7H2,1H3,(H,14,19)(H,17,18)/b5-3+.
What are the key properties of (E)-3-[5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 307.33 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 106422685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).