N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylbut-2-enamide

C12H14N2OS — CID 30659767

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1sc(C)c(C)c1C#N
InChIInChI=1S/C12H14N2OS/c1-7(2)5-11(15)14-12-10(6-13)8(3)9(4)16-12/h5H,1-4H3,(H,14,15)
InChIKeyKLXACIFFGAVJLO-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.14
Rot. Bonds2

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylbut-2-enamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylbut-2-enamide (PubChem CID 30659767) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylbut-2-enamide
PubChem CID30659767
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1sc(C)c(C)c1C#N
InChIInChI=1S/C12H14N2OS/c1-7(2)5-11(15)14-12-10(6-13)8(3)9(4)16-12/h5H,1-4H3,(H,14,15)
InChIKeyKLXACIFFGAVJLO-UHFFFAOYSA-N
XLogP3.14
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-cyano-4,5-dimethylthiophen-2-yl)urea
CID 130621892
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-methyl-2-(methylamino)propanamide
CID 55122081
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2,2,2-trifluoroacetamide
CID 903532
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-iodoacetamide
CID 64787572
5-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-5-oxopentanoic acid
CID 766685
(2S)-2-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide
CID 42352885
N-(3-cyano-4,5-dimethylthiophen-2-yl)decanamide
CID 4289593
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3,5-dimethylbenzamide
CID 969407
2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-ethylbutanamide
CID 79812801
4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496468
1-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)cyclopropane-1-carboxamide
CID 65464284
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-hydroxypentanamide
CID 79193048

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylbut-2-enamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylbut-2-enamide (CID 30659767) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylbut-2-enamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylbut-2-enamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylbut-2-enamide is CC(C)=CC(=O)Nc1sc(C)c(C)c1C#N.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylbut-2-enamide?
The InChIKey is KLXACIFFGAVJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-7(2)5-11(15)14-12-10(6-13)8(3)9(4)16-12/h5H,1-4H3,(H,14,15).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylbut-2-enamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylbut-2-enamide has a molecular weight of 234.32 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylbut-2-enamide is sourced from PubChem (CID 30659767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).