diethyl 5-[(2-cyanoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate

C14H16N2O5S — CID 5070990

IUPACdiethyl 5-[(2-cyanoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CC#N)c(C(=O)OCC)c1C
InChIInChI=1S/C14H16N2O5S/c1-4-20-13(18)10-8(3)11(14(19)21-5-2)22-12(10)16-9(17)6-7-15/h4-6H2,1-3H3,(H,16,17)
InChIKeyVUDYKUBUYUZITN-UHFFFAOYSA-N
MW324.36 g/mol
LogP2.26
Rot. Bonds6

About diethyl 5-[(2-cyanoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[(2-cyanoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 5070990) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is diethyl 5-[(2-cyanoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[(2-cyanoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID5070990
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Namediethyl 5-[(2-cyanoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CC#N)c(C(=O)OCC)c1C
InChIInChI=1S/C14H16N2O5S/c1-4-20-13(18)10-8(3)11(14(19)21-5-2)22-12(10)16-9(17)6-7-15/h4-6H2,1-3H3,(H,16,17)
InChIKeyVUDYKUBUYUZITN-UHFFFAOYSA-N
XLogP2.26
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3123953
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate
CID 28694170
diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3349042
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-sulfanylacetyl)amino]thiophene-2,4-dicarboxylate
CID 87894756
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164
diethyl 5-[[2-(4-methoxycarbonylbenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16506471
diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
diethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2171781
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(pentanoylamino)thiophene-2,4-dicarboxylate
CID 28694173

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(2-cyanoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[(2-cyanoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate (CID 5070990) is diethyl 5-[(2-cyanoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[(2-cyanoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[(2-cyanoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CC#N)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[(2-cyanoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is VUDYKUBUYUZITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-4-20-13(18)10-8(3)11(14(19)21-5-2)22-12(10)16-9(17)6-7-15/h4-6H2,1-3H3,(H,16,17).
What are the key properties of diethyl 5-[(2-cyanoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[(2-cyanoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 324.36 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(2-cyanoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 5070990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).