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

C13H17NO4S — CID 648287

IUPACethyl 5-acetyl-4-methyl-2-(propanoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC)sc(C(C)=O)c1C
InChIInChI=1S/C13H17NO4S/c1-5-9(16)14-12-10(13(17)18-6-2)7(3)11(19-12)8(4)15/h5-6H2,1-4H3,(H,14,16)
InChIKeyFSWUKZLOKNZIGR-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.78
Rot. Bonds5

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

ethyl 5-acetyl-4-methyl-2-(propanoylamino)thiophene-3-carboxylate (PubChem CID 648287) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is ethyl 5-acetyl-4-methyl-2-(propanoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-methyl-2-(propanoylamino)thiophene-3-carboxylate
PubChem CID648287
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Nameethyl 5-acetyl-4-methyl-2-(propanoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC)sc(C(C)=O)c1C
InChIInChI=1S/C13H17NO4S/c1-5-9(16)14-12-10(13(17)18-6-2)7(3)11(19-12)8(4)15/h5-6H2,1-4H3,(H,14,16)
InChIKeyFSWUKZLOKNZIGR-UHFFFAOYSA-N
XLogP2.78
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-acetyl-2-amino-4-methylthiophene-3-carboxylate
CID 597279
5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid
CID 2930974
Diethyl 5-acetamido-3-methylthiophene-2,4-dicarboxylate
CID 291812
Ethyl 2-[(aminocarbonyl)amino]-4,5-dimethyl-3-thiophenecarboxylate
CID 671916
Ethyl 5-carbamoyl-4-methyl-2-(perfluorobenzamido)thiophene-3-carboxylate
CID 2164122
2-Acetylamino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester
CID 98682
(2-Oxooxolan-3-yl) 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 3000068
2-Ethyl 4-methyl 5-[(methoxycarbonyl)amino]-3-methyl-2,4-thiophenedicarboxylate
CID 1246494
2-Acetylamino-4-methyl-5-(morpholine-4-carbonyl)-thiophene-3-carboxylic acid methyl ester
CID 829075
ethyl 2-[(cyclopropylcarbonyl)amino]-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate
CID 935678
Ethyl 4,5-dimethyl-2-(oxolan-2-ylcarbonylamino)thiophene-3-carboxylate
CID 3138739
Ethyl 4,5-dimethyl-2-[[2-(2-methylcyclopropanecarbonyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 4456612

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-methyl-2-(propanoylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-methyl-2-(propanoylamino)thiophene-3-carboxylate (CID 648287) is ethyl 5-acetyl-4-methyl-2-(propanoylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-methyl-2-(propanoylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-methyl-2-(propanoylamino)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CC)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-4-methyl-2-(propanoylamino)thiophene-3-carboxylate?
The InChIKey is FSWUKZLOKNZIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-5-9(16)14-12-10(13(17)18-6-2)7(3)11(19-12)8(4)15/h5-6H2,1-4H3,(H,14,16).
What are the key properties of ethyl 5-acetyl-4-methyl-2-(propanoylamino)thiophene-3-carboxylate?
ethyl 5-acetyl-4-methyl-2-(propanoylamino)thiophene-3-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 2.78, 5 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-(propanoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 648287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).