ethyl 4-cyano-3-methyl-5-(2-methylpropanoylamino)thiophene-2-carboxylate

C13H16N2O3S — CID 731724

IUPACethyl 4-cyano-3-methyl-5-(2-methylpropanoylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)C)c(C#N)c1C
InChIInChI=1S/C13H16N2O3S/c1-5-18-13(17)10-8(4)9(6-14)12(19-10)15-11(16)7(2)3/h7H,5H2,1-4H3,(H,15,16)
InChIKeyWSMQKOYAZZJFIW-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.70
Rot. Bonds4

About ethyl 4-cyano-3-methyl-5-(2-methylpropanoylamino)thiophene-2-carboxylate

ethyl 4-cyano-3-methyl-5-(2-methylpropanoylamino)thiophene-2-carboxylate (PubChem CID 731724) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-(2-methylpropanoylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-methyl-5-(2-methylpropanoylamino)thiophene-2-carboxylate
PubChem CID731724
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Nameethyl 4-cyano-3-methyl-5-(2-methylpropanoylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)C)c(C#N)c1C
InChIInChI=1S/C13H16N2O3S/c1-5-18-13(17)10-8(4)9(6-14)12(19-10)15-11(16)7(2)3/h7H,5H2,1-4H3,(H,15,16)
InChIKeyWSMQKOYAZZJFIW-UHFFFAOYSA-N
XLogP2.70
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate
CID 596903
Diethyl 5-acetamido-3-methylthiophene-2,4-dicarboxylate
CID 291812
Ethyl 2-[(aminocarbonyl)amino]-4,5-dimethyl-3-thiophenecarboxylate
CID 671916
Ethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate
CID 610877
2-Ethyl 4-methyl 5-[(methoxycarbonyl)amino]-3-methyl-2,4-thiophenedicarboxylate
CID 1246494
Dimethyl 5-isobutyramido-3-methylthiophene-2,4-dicarboxylate
CID 662211
ethyl 2-[(N-butylglycyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 1657161
N-(3-cyano-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-2-yl)pentanamide
CID 1906271
Ethyl 2-(ethoxycarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 896721
Ethyl 4-cyano-3-methyl-5-(propanoylamino)thiophene-2-carboxylate
CID 903550
Methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 5158903
Dimethyl 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate
CID 644953

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-methyl-5-(2-methylpropanoylamino)thiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-methyl-5-(2-methylpropanoylamino)thiophene-2-carboxylate (CID 731724) is ethyl 4-cyano-3-methyl-5-(2-methylpropanoylamino)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-methyl-5-(2-methylpropanoylamino)thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-methyl-5-(2-methylpropanoylamino)thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)C(C)C)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-3-methyl-5-(2-methylpropanoylamino)thiophene-2-carboxylate?
The InChIKey is WSMQKOYAZZJFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-5-18-13(17)10-8(4)9(6-14)12(19-10)15-11(16)7(2)3/h7H,5H2,1-4H3,(H,15,16).
What are the key properties of ethyl 4-cyano-3-methyl-5-(2-methylpropanoylamino)thiophene-2-carboxylate?
ethyl 4-cyano-3-methyl-5-(2-methylpropanoylamino)thiophene-2-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-methyl-5-(2-methylpropanoylamino)thiophene-2-carboxylate is sourced from PubChem (CID 731724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).