methyl 2-acetamido-5-[(Z)-1-cyanoprop-1-en-2-yl]-4-methylthiophene-3-carboxylate

C13H14N2O3S — CID 2265300

IUPACmethyl 2-acetamido-5-[(Z)-1-cyanoprop-1-en-2-yl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(C)=O)sc(/C(C)=C\C#N)c1C
InChIInChI=1S/C13H14N2O3S/c1-7(5-6-14)11-8(2)10(13(17)18-4)12(19-11)15-9(3)16/h5H,1-4H3,(H,15,16)/b7-5-
InChIKeyZUGXGUVZWKTUNP-ALCCZGGFSA-N
MW278.33 g/mol
LogP2.73
Rot. Bonds3

About methyl 2-acetamido-5-[(Z)-1-cyanoprop-1-en-2-yl]-4-methylthiophene-3-carboxylate

methyl 2-acetamido-5-[(Z)-1-cyanoprop-1-en-2-yl]-4-methylthiophene-3-carboxylate (PubChem CID 2265300) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is methyl 2-acetamido-5-[(Z)-1-cyanoprop-1-en-2-yl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetamido-5-[(Z)-1-cyanoprop-1-en-2-yl]-4-methylthiophene-3-carboxylate
PubChem CID2265300
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Namemethyl 2-acetamido-5-[(Z)-1-cyanoprop-1-en-2-yl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(C)=O)sc(/C(C)=C\C#N)c1C
InChIInChI=1S/C13H14N2O3S/c1-7(5-6-14)11-8(2)10(13(17)18-4)12(19-11)15-9(3)16/h5H,1-4H3,(H,15,16)/b7-5-
InChIKeyZUGXGUVZWKTUNP-ALCCZGGFSA-N
XLogP2.73
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(E)-1-cyanoprop-1-en-2-yl]-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 789524
methyl 4,5-dimethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate
CID 113220579
methyl 2-acetamido-5-[(3-chloro-2-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1129121
5-acetamido-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
CID 54425267
dimethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 1222857
ethyl 2-acetamido-5-[1-(2-carbamoylhydrazinyl)ethenyl]-4-methylthiophene-3-carboxylate
CID 2691273
dimethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 3332536
methyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1187354
dimethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate
CID 4117913
methyl 2-benzamido-5-benzoyl-4-methylthiophene-3-carboxylate
CID 982691
dimethyl 5-[(4-tert-butylbenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5177463
methyl 5-carbamoyl-2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 6129198

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-5-[(Z)-1-cyanoprop-1-en-2-yl]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-acetamido-5-[(Z)-1-cyanoprop-1-en-2-yl]-4-methylthiophene-3-carboxylate (CID 2265300) is methyl 2-acetamido-5-[(Z)-1-cyanoprop-1-en-2-yl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-acetamido-5-[(Z)-1-cyanoprop-1-en-2-yl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-acetamido-5-[(Z)-1-cyanoprop-1-en-2-yl]-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(C)=O)sc(/C(C)=C\C#N)c1C.
What is the InChIKey of methyl 2-acetamido-5-[(Z)-1-cyanoprop-1-en-2-yl]-4-methylthiophene-3-carboxylate?
The InChIKey is ZUGXGUVZWKTUNP-ALCCZGGFSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-7(5-6-14)11-8(2)10(13(17)18-4)12(19-11)15-9(3)16/h5H,1-4H3,(H,15,16)/b7-5-.
What are the key properties of methyl 2-acetamido-5-[(Z)-1-cyanoprop-1-en-2-yl]-4-methylthiophene-3-carboxylate?
methyl 2-acetamido-5-[(Z)-1-cyanoprop-1-en-2-yl]-4-methylthiophene-3-carboxylate has a molecular weight of 278.33 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-5-[(Z)-1-cyanoprop-1-en-2-yl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2265300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).