N-(3-methylthiophen-2-yl)-3-oxobutanamide

C9H11NO2S — CID 115176235

IUPACN-(3-methylthiophen-2-yl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1sccc1C
InChIInChI=1S/C9H11NO2S/c1-6-3-4-13-9(6)10-8(12)5-7(2)11/h3-4H,5H2,1-2H3,(H,10,12)
InChIKeyHEEZTRYRTKYDOY-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.97
Rot. Bonds3

About N-(3-methylthiophen-2-yl)-3-oxobutanamide

N-(3-methylthiophen-2-yl)-3-oxobutanamide (PubChem CID 115176235) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is N-(3-methylthiophen-2-yl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(3-methylthiophen-2-yl)-3-oxobutanamide
PubChem CID115176235
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC NameN-(3-methylthiophen-2-yl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1sccc1C
InChIInChI=1S/C9H11NO2S/c1-6-3-4-13-9(6)10-8(12)5-7(2)11/h3-4H,5H2,1-2H3,(H,10,12)
InChIKeyHEEZTRYRTKYDOY-UHFFFAOYSA-N
XLogP1.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.97
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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Related Compounds

2-(methylamino)-N-(3-methylthiophen-2-yl)acetamide
CID 115151897
ethyl 3-[(3-methylthiophen-2-yl)amino]-3-oxopropanoate
CID 115138478
N'-(3-methylthiophen-2-yl)oxamide
CID 115191626
3-amino-2-methyl-N-(3-methylthiophen-2-yl)propanamide
CID 115153529
4-(hydroxymethyl)-N-(3-methylthiophen-2-yl)cyclohexane-1-carboxamide
CID 115151162
2-(methylaminomethyl)-N-(3-methylthiophen-2-yl)butanamide
CID 115188778
(E)-4-[(3-methylthiophen-2-yl)amino]but-2-enoic acid
CID 115236946
4-hydroxy-N-(3-methylthiophen-2-yl)cyclohexane-1-carboxamide
CID 115150767
N-(2-methylphenyl)-3-oxobutanamide
CID 7154
methyl 2-[(3-methylthiophen-2-yl)amino]acetate
CID 115232729
N-(3-methylthiophen-2-yl)-4-piperazin-1-ylbutanamide
CID 115178475
ethyl 2-[(3-methylthiophen-2-yl)amino]acetate
CID 115257254

Frequently Asked Questions

What is the IUPAC name of N-(3-methylthiophen-2-yl)-3-oxobutanamide?
The IUPAC name of N-(3-methylthiophen-2-yl)-3-oxobutanamide (CID 115176235) is N-(3-methylthiophen-2-yl)-3-oxobutanamide.
What is the SMILES notation for N-(3-methylthiophen-2-yl)-3-oxobutanamide?
The canonical SMILES for N-(3-methylthiophen-2-yl)-3-oxobutanamide is CC(=O)CC(=O)Nc1sccc1C.
What is the InChIKey of N-(3-methylthiophen-2-yl)-3-oxobutanamide?
The InChIKey is HEEZTRYRTKYDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-6-3-4-13-9(6)10-8(12)5-7(2)11/h3-4H,5H2,1-2H3,(H,10,12).
What are the key properties of N-(3-methylthiophen-2-yl)-3-oxobutanamide?
N-(3-methylthiophen-2-yl)-3-oxobutanamide has a molecular weight of 197.26 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylthiophen-2-yl)-3-oxobutanamide is sourced from PubChem (CID 115176235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).