ethyl 4-(2,4-dimethylphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate

C21H27NO3S — CID 35569953

IUPACethyl 4-(2,4-dimethylphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)C(CC)CC
InChIInChI=1S/C21H27NO3S/c1-6-15(7-2)19(23)22-20-18(21(24)25-8-3)17(12-26-20)16-10-9-13(4)11-14(16)5/h9-12,15H,6-8H2,1-5H3,(H,22,23)
InChIKeyHDNWUZBUFTVGHS-UHFFFAOYSA-N
MW373.52 g/mol
LogP5.58
Rot. Bonds7

About ethyl 4-(2,4-dimethylphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate

ethyl 4-(2,4-dimethylphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate (PubChem CID 35569953) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is ethyl 4-(2,4-dimethylphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,4-dimethylphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
PubChem CID35569953
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Nameethyl 4-(2,4-dimethylphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)C(CC)CC
InChIInChI=1S/C21H27NO3S/c1-6-15(7-2)19(23)22-20-18(21(24)25-8-3)17(12-26-20)16-10-9-13(4)11-14(16)5/h9-12,15H,6-8H2,1-5H3,(H,22,23)
InChIKeyHDNWUZBUFTVGHS-UHFFFAOYSA-N
XLogP5.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.52
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2,4-dimethylphenyl)-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 19220251
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
ethyl 4-(4-ethoxyphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 35569964
ethyl 4-(2,4-dimethylphenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
CID 19220319
ethyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
CID 19218314
trans-(1R,2R)-2-[[4-(2,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1008984
trans-(1S,2S)-2-[[4-(2,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1008985
ethyl 4-(2,4-dimethylphenyl)-2-[[2-(4-ethylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19212856
ethyl 2-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
CID 19218455
[2-[[4-(2,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate
CID 55998484

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dimethylphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(2,4-dimethylphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate (CID 35569953) is ethyl 4-(2,4-dimethylphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,4-dimethylphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(2,4-dimethylphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)C(CC)CC.
What is the InChIKey of ethyl 4-(2,4-dimethylphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate?
The InChIKey is HDNWUZBUFTVGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-6-15(7-2)19(23)22-20-18(21(24)25-8-3)17(12-26-20)16-10-9-13(4)11-14(16)5/h9-12,15H,6-8H2,1-5H3,(H,22,23).
What are the key properties of ethyl 4-(2,4-dimethylphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate?
ethyl 4-(2,4-dimethylphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate has a molecular weight of 373.52 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dimethylphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 35569953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).