methyl 5-[(E)-1-cyanoprop-1-en-2-yl]-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate

C13H11F3N2O3S — CID 789524

IUPACmethyl 5-[(E)-1-cyanoprop-1-en-2-yl]-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(F)(F)F)sc(/C(C)=C/C#N)c1C
InChIInChI=1S/C13H11F3N2O3S/c1-6(4-5-17)9-7(2)8(11(19)21-3)10(22-9)18-12(20)13(14,15)16/h4H,1-3H3,(H,18,20)/b6-4+
InChIKeyYUYIGSGZNJBLDR-GQCTYLIASA-N
MW332.30 g/mol
LogP3.27
Rot. Bonds3

About methyl 5-[(E)-1-cyanoprop-1-en-2-yl]-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate

methyl 5-[(E)-1-cyanoprop-1-en-2-yl]-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate (PubChem CID 789524) has the molecular formula C13H11F3N2O3S and a molecular weight of 332.30 g/mol. Its IUPAC name is methyl 5-[(E)-1-cyanoprop-1-en-2-yl]-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-1-cyanoprop-1-en-2-yl]-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
PubChem CID789524
Molecular FormulaC13H11F3N2O3S
Molecular Weight332.30 g/mol
Exact Mass332.04
IUPAC Namemethyl 5-[(E)-1-cyanoprop-1-en-2-yl]-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(F)(F)F)sc(/C(C)=C/C#N)c1C
InChIInChI=1S/C13H11F3N2O3S/c1-6(4-5-17)9-7(2)8(11(19)21-3)10(22-9)18-12(20)13(14,15)16/h4H,1-3H3,(H,18,20)/b6-4+
InChIKeyYUYIGSGZNJBLDR-GQCTYLIASA-N
XLogP3.27
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[(E)-1-cyanoprop-1-en-2-yl]-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-acetamido-5-[(Z)-1-cyanoprop-1-en-2-yl]-4-methylthiophene-3-carboxylate
CID 2265300
dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-2,4-dicarboxylate
CID 4121907
methyl 4,5-dimethyl-2-[[2,2,3,3,4,4,5,5-octafluoro-6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-6-oxohexanoyl]amino]thiophene-3-carboxylate
CID 4155191
methyl 4,5-dimethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate
CID 113220579
dimethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 3332536
methyl 5-methyl-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 841353
methyl 4-cyano-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxylate
CID 5220525
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2,2,2-trifluoroacetamide
CID 903532
dimethyl 5-[(4-tert-butylbenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5177463
methyl 5-carbamoyl-2-[[(E)-2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 6129292
dimethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 1222857
methyl 2-[(3-amino-2,2-dimethylpropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 115426626

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-1-cyanoprop-1-en-2-yl]-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-[(E)-1-cyanoprop-1-en-2-yl]-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate (CID 789524) is methyl 5-[(E)-1-cyanoprop-1-en-2-yl]-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[(E)-1-cyanoprop-1-en-2-yl]-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-[(E)-1-cyanoprop-1-en-2-yl]-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(F)(F)F)sc(/C(C)=C/C#N)c1C.
What is the InChIKey of methyl 5-[(E)-1-cyanoprop-1-en-2-yl]-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate?
The InChIKey is YUYIGSGZNJBLDR-GQCTYLIASA-N. The full InChI is InChI=1S/C13H11F3N2O3S/c1-6(4-5-17)9-7(2)8(11(19)21-3)10(22-9)18-12(20)13(14,15)16/h4H,1-3H3,(H,18,20)/b6-4+.
What are the key properties of methyl 5-[(E)-1-cyanoprop-1-en-2-yl]-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate?
methyl 5-[(E)-1-cyanoprop-1-en-2-yl]-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate has a molecular weight of 332.30 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-1-cyanoprop-1-en-2-yl]-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 789524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).