3-oxo-3-thiophen-2-ylpropanamide

C7H7NO2S — CID 11147963

IUPAC3-oxo-3-thiophen-2-ylpropanamide
SMILESNC(=O)CC(=O)c1cccs1
InChIInChI=1S/C7H7NO2S/c8-7(10)4-5(9)6-2-1-3-11-6/h1-3H,4H2,(H2,8,10)
InChIKeyODMPKWOWCNJWBP-UHFFFAOYSA-N
MW169.21 g/mol
LogP0.81
Rot. Bonds3

About 3-oxo-3-thiophen-2-ylpropanamide

3-oxo-3-thiophen-2-ylpropanamide (PubChem CID 11147963) has the molecular formula C7H7NO2S and a molecular weight of 169.21 g/mol. Its IUPAC name is 3-oxo-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name3-oxo-3-thiophen-2-ylpropanamide
PubChem CID11147963
Molecular FormulaC7H7NO2S
Molecular Weight169.21 g/mol
Exact Mass169.02
IUPAC Name3-oxo-3-thiophen-2-ylpropanamide
SMILESNC(=O)CC(=O)c1cccs1
InChIInChI=1S/C7H7NO2S/c8-7(10)4-5(9)6-2-1-3-11-6/h1-3H,4H2,(H2,8,10)
InChIKeyODMPKWOWCNJWBP-UHFFFAOYSA-N
XLogP0.81
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-thiophen-2-ylpropanamide?
The IUPAC name of 3-oxo-3-thiophen-2-ylpropanamide (CID 11147963) is 3-oxo-3-thiophen-2-ylpropanamide.
What is the SMILES notation for 3-oxo-3-thiophen-2-ylpropanamide?
The canonical SMILES for 3-oxo-3-thiophen-2-ylpropanamide is NC(=O)CC(=O)c1cccs1.
What is the InChIKey of 3-oxo-3-thiophen-2-ylpropanamide?
The InChIKey is ODMPKWOWCNJWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2S/c8-7(10)4-5(9)6-2-1-3-11-6/h1-3H,4H2,(H2,8,10).
What are the key properties of 3-oxo-3-thiophen-2-ylpropanamide?
3-oxo-3-thiophen-2-ylpropanamide has a molecular weight of 169.21 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 11147963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).