ethyl 2-[[2-[2-cyanoethyl(methyl)amino]acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate

C21H25N3O3S — CID 78821480

IUPACethyl 2-[[2-[2-cyanoethyl(methyl)amino]acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)CN(C)CCC#N
InChIInChI=1S/C21H25N3O3S/c1-5-27-21(26)19-17(16-8-7-14(2)11-15(16)3)13-28-20(19)23-18(25)12-24(4)10-6-9-22/h7-8,11,13H,5-6,10,12H2,1-4H3,(H,23,25)
InChIKeyCNWWCFMELNNWPC-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.99
Rot. Bonds8

About ethyl 2-[[2-[2-cyanoethyl(methyl)amino]acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate

ethyl 2-[[2-[2-cyanoethyl(methyl)amino]acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate (PubChem CID 78821480) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is ethyl 2-[[2-[2-cyanoethyl(methyl)amino]acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-cyanoethyl(methyl)amino]acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
PubChem CID78821480
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Nameethyl 2-[[2-[2-cyanoethyl(methyl)amino]acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)CN(C)CCC#N
InChIInChI=1S/C21H25N3O3S/c1-5-27-21(26)19-17(16-8-7-14(2)11-15(16)3)13-28-20(19)23-18(25)12-24(4)10-6-9-22/h7-8,11,13H,5-6,10,12H2,1-4H3,(H,23,25)
InChIKeyCNWWCFMELNNWPC-UHFFFAOYSA-N
XLogP3.99
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-[2-cyanoethyl(methyl)amino]acetyl]amino]-4-(furan-2-yl)thiophene-3-carboxylate
CID 78822052
ethyl 4-(2,4-dimethylphenyl)-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 19220251
ethyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
CID 19218314
ethyl 4-(2,4-dimethylphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 35569953
ethyl 4-(2,4-dimethylphenyl)-2-[[2-(4-ethylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19212856
[2-[[4-(2,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate
CID 55998484
ethyl 2-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
CID 19218455
ethyl 4-(2,4-dimethylphenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19217938
ethyl 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
CID 19218177
ethyl 4-(2,4-dimethylphenyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate
CID 2071972
ethyl 4-(2,4-dimethylphenyl)-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 19210839
ethyl 4-(2,4-dimethylphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 19210864

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-cyanoethyl(methyl)amino]acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-cyanoethyl(methyl)amino]acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate (CID 78821480) is ethyl 2-[[2-[2-cyanoethyl(methyl)amino]acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-cyanoethyl(methyl)amino]acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-cyanoethyl(methyl)amino]acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)CN(C)CCC#N.
What is the InChIKey of ethyl 2-[[2-[2-cyanoethyl(methyl)amino]acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate?
The InChIKey is CNWWCFMELNNWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-5-27-21(26)19-17(16-8-7-14(2)11-15(16)3)13-28-20(19)23-18(25)12-24(4)10-6-9-22/h7-8,11,13H,5-6,10,12H2,1-4H3,(H,23,25).
What are the key properties of ethyl 2-[[2-[2-cyanoethyl(methyl)amino]acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate?
ethyl 2-[[2-[2-cyanoethyl(methyl)amino]acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate has a molecular weight of 399.52 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-cyanoethyl(methyl)amino]acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 78821480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).