2-methyl-3-oxo-3-thiophen-2-ylpropanamide

C8H9NO2S — CID 18474086

IUPAC2-methyl-3-oxo-3-thiophen-2-ylpropanamide
SMILESCC(C(N)=O)C(=O)c1cccs1
InChIInChI=1S/C8H9NO2S/c1-5(8(9)11)7(10)6-3-2-4-12-6/h2-5H,1H3,(H2,9,11)
InChIKeySMUHURHXKPKIGT-UHFFFAOYSA-N
MW183.23 g/mol
LogP1.05
Rot. Bonds3

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

2-methyl-3-oxo-3-thiophen-2-ylpropanamide (PubChem CID 18474086) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name2-methyl-3-oxo-3-thiophen-2-ylpropanamide
PubChem CID18474086
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name2-methyl-3-oxo-3-thiophen-2-ylpropanamide
SMILESCC(C(N)=O)C(=O)c1cccs1
InChIInChI=1S/C8H9NO2S/c1-5(8(9)11)7(10)6-3-2-4-12-6/h2-5H,1H3,(H2,9,11)
InChIKeySMUHURHXKPKIGT-UHFFFAOYSA-N
XLogP1.05
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.05
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 2-methyl-3-oxo-3-thiophen-2-ylpropanamide?
The IUPAC name of 2-methyl-3-oxo-3-thiophen-2-ylpropanamide (CID 18474086) is 2-methyl-3-oxo-3-thiophen-2-ylpropanamide.
What is the SMILES notation for 2-methyl-3-oxo-3-thiophen-2-ylpropanamide?
The canonical SMILES for 2-methyl-3-oxo-3-thiophen-2-ylpropanamide is CC(C(N)=O)C(=O)c1cccs1.
What is the InChIKey of 2-methyl-3-oxo-3-thiophen-2-ylpropanamide?
The InChIKey is SMUHURHXKPKIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-5(8(9)11)7(10)6-3-2-4-12-6/h2-5H,1H3,(H2,9,11).
What are the key properties of 2-methyl-3-oxo-3-thiophen-2-ylpropanamide?
2-methyl-3-oxo-3-thiophen-2-ylpropanamide has a molecular weight of 183.23 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 18474086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).