ethyl 2-[(3-acetamido-3-phenylpropanoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate

C21H26N2O4S — CID 55335290

IUPACethyl 2-[(3-acetamido-3-phenylpropanoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC(NC(C)=O)c2ccccc2)sc(C)c1CC
InChIInChI=1S/C21H26N2O4S/c1-5-16-13(3)28-20(19(16)21(26)27-6-2)23-18(25)12-17(22-14(4)24)15-10-8-7-9-11-15/h7-11,17H,5-6,12H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyXOBOWHORHQSSRK-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.00
Rot. Bonds8

About ethyl 2-[(3-acetamido-3-phenylpropanoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate

ethyl 2-[(3-acetamido-3-phenylpropanoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 55335290) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is ethyl 2-[(3-acetamido-3-phenylpropanoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-acetamido-3-phenylpropanoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID55335290
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Nameethyl 2-[(3-acetamido-3-phenylpropanoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC(NC(C)=O)c2ccccc2)sc(C)c1CC
InChIInChI=1S/C21H26N2O4S/c1-5-16-13(3)28-20(19(16)21(26)27-6-2)23-18(25)12-17(22-14(4)24)15-10-8-7-9-11-15/h7-11,17H,5-6,12H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyXOBOWHORHQSSRK-UHFFFAOYSA-N
XLogP4.00
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(3,3-diphenylpropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 4080664
ethyl 2-[[2-[(3S)-3-acetamido-3-phenylpropanoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 41044772
ethyl 2-(3-aminobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride
CID 119677230
ethyl 4-ethyl-5-methyl-2-[(2-phenylmethoxyacetyl)amino]thiophene-3-carboxylate
CID 55360356
ethyl 2-(3-aminopropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride
CID 119264652
ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 60651187
ethyl 3-[(3-acetamido-3-phenylpropanoyl)amino]benzoate
CID 55394890
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 8521787
ethyl 2-(4-benzamidobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 55362819
ethyl 2-[(2,6-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 3442189
[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7477324
ethyl 4-ethyl-5-methyl-2-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 3999257

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-acetamido-3-phenylpropanoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3-acetamido-3-phenylpropanoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 55335290) is ethyl 2-[(3-acetamido-3-phenylpropanoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-acetamido-3-phenylpropanoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-acetamido-3-phenylpropanoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CC(NC(C)=O)c2ccccc2)sc(C)c1CC.
What is the InChIKey of ethyl 2-[(3-acetamido-3-phenylpropanoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is XOBOWHORHQSSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-5-16-13(3)28-20(19(16)21(26)27-6-2)23-18(25)12-17(22-14(4)24)15-10-8-7-9-11-15/h7-11,17H,5-6,12H2,1-4H3,(H,22,24)(H,23,25).
What are the key properties of ethyl 2-[(3-acetamido-3-phenylpropanoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
ethyl 2-[(3-acetamido-3-phenylpropanoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-acetamido-3-phenylpropanoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 55335290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).