ethyl 2-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate

C20H22N2O4S — CID 55313127

IUPACethyl 2-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc(CC#N)cc2)sc(C)c1CC
InChIInChI=1S/C20H22N2O4S/c1-4-16-13(3)27-19(18(16)20(24)25-5-2)22-17(23)12-26-15-8-6-14(7-9-15)10-11-21/h6-9H,4-5,10,12H2,1-3H3,(H,22,23)
InChIKeyXJBINMRKYIMJDQ-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.88
Rot. Bonds8

About ethyl 2-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate

ethyl 2-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 55313127) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID55313127
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Nameethyl 2-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc(CC#N)cc2)sc(C)c1CC
InChIInChI=1S/C20H22N2O4S/c1-4-16-13(3)27-19(18(16)20(24)25-5-2)22-17(23)12-26-15-8-6-14(7-9-15)10-11-21/h6-9H,4-5,10,12H2,1-3H3,(H,22,23)
InChIKeyXJBINMRKYIMJDQ-UHFFFAOYSA-N
XLogP3.88
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 7703410
ethyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 28692626
ethyl 4-ethyl-2-[[2-[4-(hydroxymethyl)benzoyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 2538034
ethyl 4-ethyl-5-methyl-2-[(2-phenylmethoxyacetyl)amino]thiophene-3-carboxylate
CID 55360356
ethyl 4-ethyl-5-methyl-2-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 3999257
2-O-benzyl 4-O-ethyl 5-[[2-(4-ethylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693867
ethyl 2-[[2-(4-cyanophenoxy)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 7818652
ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 60651187
ethyl 4,5-dimethyl-2-[[2-(4-propanoylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 8604745
ethyl 2-[[2-(4-formylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 23410335
ethyl 2-[(4-ethoxyphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 8659208
[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7477324

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 55313127) is ethyl 2-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COc2ccc(CC#N)cc2)sc(C)c1CC.
What is the InChIKey of ethyl 2-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is XJBINMRKYIMJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-4-16-13(3)27-19(18(16)20(24)25-5-2)22-17(23)12-26-15-8-6-14(7-9-15)10-11-21/h6-9H,4-5,10,12H2,1-3H3,(H,22,23).
What are the key properties of ethyl 2-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
ethyl 2-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 386.47 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 55313127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).