3-(4-hydroxybut-2-enyl)-N-methoxythiophene-2-carboxamide

C10H13NO3S — CID 134951981

IUPAC3-(4-hydroxybut-2-enyl)-N-methoxythiophene-2-carboxamide
SMILESCONC(=O)c1sccc1CC=CCO
InChIInChI=1S/C10H13NO3S/c1-14-11-10(13)9-8(5-7-15-9)4-2-3-6-12/h2-3,5,7,12H,4,6H2,1H3,(H,11,13)
InChIKeyXZPGZVRHAPEZSU-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.13
Rot. Bonds5

About 3-(4-hydroxybut-2-enyl)-N-methoxythiophene-2-carboxamide

3-(4-hydroxybut-2-enyl)-N-methoxythiophene-2-carboxamide (PubChem CID 134951981) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 3-(4-hydroxybut-2-enyl)-N-methoxythiophene-2-carboxamide.

Molecular Properties

Compound Name3-(4-hydroxybut-2-enyl)-N-methoxythiophene-2-carboxamide
PubChem CID134951981
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name3-(4-hydroxybut-2-enyl)-N-methoxythiophene-2-carboxamide
SMILESCONC(=O)c1sccc1CC=CCO
InChIInChI=1S/C10H13NO3S/c1-14-11-10(13)9-8(5-7-15-9)4-2-3-6-12/h2-3,5,7,12H,4,6H2,1H3,(H,11,13)
InChIKeyXZPGZVRHAPEZSU-UHFFFAOYSA-N
XLogP1.13
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-2-enyl)-N-methoxythiophene-2-carboxamide?
The IUPAC name of 3-(4-hydroxybut-2-enyl)-N-methoxythiophene-2-carboxamide (CID 134951981) is 3-(4-hydroxybut-2-enyl)-N-methoxythiophene-2-carboxamide.
What is the SMILES notation for 3-(4-hydroxybut-2-enyl)-N-methoxythiophene-2-carboxamide?
The canonical SMILES for 3-(4-hydroxybut-2-enyl)-N-methoxythiophene-2-carboxamide is CONC(=O)c1sccc1CC=CCO.
What is the InChIKey of 3-(4-hydroxybut-2-enyl)-N-methoxythiophene-2-carboxamide?
The InChIKey is XZPGZVRHAPEZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-14-11-10(13)9-8(5-7-15-9)4-2-3-6-12/h2-3,5,7,12H,4,6H2,1H3,(H,11,13).
What are the key properties of 3-(4-hydroxybut-2-enyl)-N-methoxythiophene-2-carboxamide?
3-(4-hydroxybut-2-enyl)-N-methoxythiophene-2-carboxamide has a molecular weight of 227.28 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-2-enyl)-N-methoxythiophene-2-carboxamide is sourced from PubChem (CID 134951981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).