ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate

C14H18N2O3S — CID 731725

IUPACethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)(C)C)c(C#N)c1C
InChIInChI=1S/C14H18N2O3S/c1-6-19-12(17)10-8(2)9(7-15)11(20-10)16-13(18)14(3,4)5/h6H2,1-5H3,(H,16,18)
InChIKeyHTHMBJBTXMRXDG-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.09
Rot. Bonds3

About ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate

ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate (PubChem CID 731725) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
PubChem CID731725
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Nameethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)(C)C)c(C#N)c1C
InChIInChI=1S/C14H18N2O3S/c1-6-19-12(17)10-8(2)9(7-15)11(20-10)16-13(18)14(3,4)5/h6H2,1-5H3,(H,16,18)
InChIKeyHTHMBJBTXMRXDG-UHFFFAOYSA-N
XLogP3.09
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 4283202
ethyl 4-cyano-3-methyl-5-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-2-carboxylate
CID 23774614
ethyl 4-cyano-3-methyl-5-[(2-methylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 123304418
ethyl 4-cyano-5-(2-ethylhexanoylamino)-3-methylthiophene-2-carboxylate
CID 4527062
ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 2672014
ethyl 4-cyano-3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
CID 1406483
ethyl 5-[[2-(1-adamantyl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 2960383
ethyl 4-cyano-3-methyl-5-[(2-thiophen-2-ylacetyl)amino]thiophene-2-carboxylate
CID 41340120
ethyl 4-cyano-5-[(1,1-dioxothiolane-3-carbonyl)amino]-3-methylthiophene-2-carboxylate
CID 55413929
2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-ethylbutanamide
CID 79812801
ethyl 5-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 1191383
methyl 4-cyano-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxylate
CID 5220525

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate (CID 731725) is ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)C(C)(C)C)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
The InChIKey is HTHMBJBTXMRXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-6-19-12(17)10-8(2)9(7-15)11(20-10)16-13(18)14(3,4)5/h6H2,1-5H3,(H,16,18).
What are the key properties of ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate has a molecular weight of 294.38 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 731725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).