3-methyl-N-[(2R)-4-oxo-4-thiophen-2-ylbutan-2-yl]but-2-enamide

C13H17NO2S — CID 97240896

IUPAC3-methyl-N-[(2R)-4-oxo-4-thiophen-2-ylbutan-2-yl]but-2-enamide
SMILESCC(C)=CC(=O)N[C@H](C)CC(=O)c1cccs1
InChIInChI=1S/C13H17NO2S/c1-9(2)7-13(16)14-10(3)8-11(15)12-5-4-6-17-12/h4-7,10H,8H2,1-3H3,(H,14,16)/t10-/m1/s1
InChIKeyFONBQBVEBZUIPN-SNVBAGLBSA-N
MW251.35 g/mol
LogP2.79
Rot. Bonds5

About 3-methyl-N-[(2R)-4-oxo-4-thiophen-2-ylbutan-2-yl]but-2-enamide

3-methyl-N-[(2R)-4-oxo-4-thiophen-2-ylbutan-2-yl]but-2-enamide (PubChem CID 97240896) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-methyl-N-[(2R)-4-oxo-4-thiophen-2-ylbutan-2-yl]but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-[(2R)-4-oxo-4-thiophen-2-ylbutan-2-yl]but-2-enamide
PubChem CID97240896
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name3-methyl-N-[(2R)-4-oxo-4-thiophen-2-ylbutan-2-yl]but-2-enamide
SMILESCC(C)=CC(=O)N[C@H](C)CC(=O)c1cccs1
InChIInChI=1S/C13H17NO2S/c1-9(2)7-13(16)14-10(3)8-11(15)12-5-4-6-17-12/h4-7,10H,8H2,1-3H3,(H,14,16)/t10-/m1/s1
InChIKeyFONBQBVEBZUIPN-SNVBAGLBSA-N
XLogP2.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-N-[(2R)-4-oxo-4-thiophen-2-ylbutan-2-yl]but-2-enamide with MolForge

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Related Compounds

(2R)-2-methoxy-N-[(2R)-4-oxo-4-thiophen-2-ylbutan-2-yl]propanamide
CID 97240926
4-methoxy-N-[(2R)-4-oxo-4-thiophen-2-ylbutan-2-yl]benzamide
CID 97240938
5-chloro-N-[(2S)-4-oxo-4-thiophen-2-ylbutan-2-yl]pyridine-2-carboxamide
CID 97330247
N-(4-oxo-4-thiophen-2-ylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 75387926
3-methyl-1-thiophen-2-ylpentan-1-one
CID 62621870
1,3,5-trimethyl-N-(4-oxo-4-thiophen-2-ylbutan-2-yl)pyrazole-4-carboxamide
CID 84589932
6-methyl-2-oxo-N-[(2R)-4-oxo-4-thiophen-2-ylbutan-2-yl]-1H-pyridine-3-carboxamide
CID 97240890
3-amino-4-methyl-1-thiophen-2-ylpentan-1-one
CID 116606438
N-(4-oxo-4-thiophen-2-ylbutan-2-yl)-2-(tetrazol-1-yl)acetamide
CID 75387931
4-imidazol-1-yl-N-(4-oxo-4-thiophen-2-ylbutan-2-yl)benzamide
CID 84589934
3-methyl-1-thiophen-2-ylhexan-1-one
CID 62621869
3-methyl-1-thiophen-2-ylhexane-1,4-dione
CID 14866583

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2R)-4-oxo-4-thiophen-2-ylbutan-2-yl]but-2-enamide?
The IUPAC name of 3-methyl-N-[(2R)-4-oxo-4-thiophen-2-ylbutan-2-yl]but-2-enamide (CID 97240896) is 3-methyl-N-[(2R)-4-oxo-4-thiophen-2-ylbutan-2-yl]but-2-enamide.
What is the SMILES notation for 3-methyl-N-[(2R)-4-oxo-4-thiophen-2-ylbutan-2-yl]but-2-enamide?
The canonical SMILES for 3-methyl-N-[(2R)-4-oxo-4-thiophen-2-ylbutan-2-yl]but-2-enamide is CC(C)=CC(=O)N[C@H](C)CC(=O)c1cccs1.
What is the InChIKey of 3-methyl-N-[(2R)-4-oxo-4-thiophen-2-ylbutan-2-yl]but-2-enamide?
The InChIKey is FONBQBVEBZUIPN-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-9(2)7-13(16)14-10(3)8-11(15)12-5-4-6-17-12/h4-7,10H,8H2,1-3H3,(H,14,16)/t10-/m1/s1.
What are the key properties of 3-methyl-N-[(2R)-4-oxo-4-thiophen-2-ylbutan-2-yl]but-2-enamide?
3-methyl-N-[(2R)-4-oxo-4-thiophen-2-ylbutan-2-yl]but-2-enamide has a molecular weight of 251.35 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2R)-4-oxo-4-thiophen-2-ylbutan-2-yl]but-2-enamide is sourced from PubChem (CID 97240896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).