ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate

C19H21NO4S — CID 1185690

IUPACethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCc2ccccc2)sc(C(C)=O)c1C
InChIInChI=1S/C19H21NO4S/c1-4-24-19(23)16-12(2)17(13(3)21)25-18(16)20-15(22)11-10-14-8-6-5-7-9-14/h5-9H,4,10-11H2,1-3H3,(H,20,22)
InChIKeyZIRVIXYLSSZNIO-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.01
Rot. Bonds7

About ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate

ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate (PubChem CID 1185690) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
PubChem CID1185690
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Nameethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCc2ccccc2)sc(C(C)=O)c1C
InChIInChI=1S/C19H21NO4S/c1-4-24-19(23)16-12(2)17(13(3)21)25-18(16)20-15(22)11-10-14-8-6-5-7-9-14/h5-9H,4,10-11H2,1-3H3,(H,20,22)
InChIKeyZIRVIXYLSSZNIO-UHFFFAOYSA-N
XLogP4.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164
ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1123323
ethyl 4-(methoxycarbonylcarbamoyl)-3-methyl-5-(3-phenylpropanoylamino)thiophene-2-carboxylate
CID 7521366
ethyl 5-acetyl-4-methyl-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate
CID 2684431
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[3-(4-methylphenyl)propanoylamino]thiophene-2,4-dicarboxylate
CID 28694305
ethyl 5-acetyl-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate
CID 4863579
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
ethyl 5-acetyl-2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 8857116
diethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate
CID 1050664
ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 1376783
diethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate
CID 23912731
ethyl 2-(3-phenylpropanoylamino)-4H-indeno[1,2-b]thiophene-3-carboxylate
CID 46094939

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate (CID 1185690) is ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCc2ccccc2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate?
The InChIKey is ZIRVIXYLSSZNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-4-24-19(23)16-12(2)17(13(3)21)25-18(16)20-15(22)11-10-14-8-6-5-7-9-14/h5-9H,4,10-11H2,1-3H3,(H,20,22).
What are the key properties of ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate?
ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 1185690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).