ethyl 4-cyano-5-(2-ethylhexanoylamino)-3-methylthiophene-2-carboxylate

C17H24N2O3S — CID 4527062

IUPACethyl 4-cyano-5-(2-ethylhexanoylamino)-3-methylthiophene-2-carboxylate
SMILESCCCCC(CC)C(=O)Nc1sc(C(=O)OCC)c(C)c1C#N
InChIInChI=1S/C17H24N2O3S/c1-5-8-9-12(6-2)15(20)19-16-13(10-18)11(4)14(23-16)17(21)22-7-3/h12H,5-9H2,1-4H3,(H,19,20)
InChIKeyYSFXLBSXWDZYTF-UHFFFAOYSA-N
MW336.46 g/mol
LogP4.26
Rot. Bonds8

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

ethyl 4-cyano-5-(2-ethylhexanoylamino)-3-methylthiophene-2-carboxylate (PubChem CID 4527062) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is ethyl 4-cyano-5-(2-ethylhexanoylamino)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-(2-ethylhexanoylamino)-3-methylthiophene-2-carboxylate
PubChem CID4527062
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Nameethyl 4-cyano-5-(2-ethylhexanoylamino)-3-methylthiophene-2-carboxylate
SMILESCCCCC(CC)C(=O)Nc1sc(C(=O)OCC)c(C)c1C#N
InChIInChI=1S/C17H24N2O3S/c1-5-8-9-12(6-2)15(20)19-16-13(10-18)11(4)14(23-16)17(21)22-7-3/h12H,5-9H2,1-4H3,(H,19,20)
InChIKeyYSFXLBSXWDZYTF-UHFFFAOYSA-N
XLogP4.26
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 731725
ethyl 5-(diethylcarbamoyl)-2-(2-ethylhexanoylamino)-4-methylthiophene-3-carboxylate
CID 4054403
4-cyano-5-(2-ethylbutanoylamino)-N,N,3-trimethylthiophene-2-carboxamide
CID 10402972
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
[1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-4-carboxylate
CID 23972366
ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 2672014
ethyl 5-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]butanoylamino]-4-cyano-3-methylthiophene-2-carboxylate
CID 23885643
methyl 4-cyano-3-methyl-5-(nonanoylamino)thiophene-2-carboxylate
CID 4586360
methyl 4-cyano-5-(dodecanoylamino)-3-methylthiophene-2-carboxylate
CID 3554452
ethyl 4-cyano-3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
CID 1406483
ethyl 4-cyano-5-[(1,1-dioxothiolane-3-carbonyl)amino]-3-methylthiophene-2-carboxylate
CID 55413929

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-(2-ethylhexanoylamino)-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-(2-ethylhexanoylamino)-3-methylthiophene-2-carboxylate (CID 4527062) is ethyl 4-cyano-5-(2-ethylhexanoylamino)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-(2-ethylhexanoylamino)-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-(2-ethylhexanoylamino)-3-methylthiophene-2-carboxylate is CCCCC(CC)C(=O)Nc1sc(C(=O)OCC)c(C)c1C#N.
What is the InChIKey of ethyl 4-cyano-5-(2-ethylhexanoylamino)-3-methylthiophene-2-carboxylate?
The InChIKey is YSFXLBSXWDZYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-5-8-9-12(6-2)15(20)19-16-13(10-18)11(4)14(23-16)17(21)22-7-3/h12H,5-9H2,1-4H3,(H,19,20).
What are the key properties of ethyl 4-cyano-5-(2-ethylhexanoylamino)-3-methylthiophene-2-carboxylate?
ethyl 4-cyano-5-(2-ethylhexanoylamino)-3-methylthiophene-2-carboxylate has a molecular weight of 336.46 g/mol, XLogP of 4.26, 8 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-ethylhexanoylamino)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 4527062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).