dimethyl 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate

C12H15NO5S — CID 644953

IUPACdimethyl 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate
SMILESCCC(=O)Nc1sc(C(=O)OC)c(C)c1C(=O)OC
InChIInChI=1S/C12H15NO5S/c1-5-7(14)13-10-8(11(15)17-3)6(2)9(19-10)12(16)18-4/h5H2,1-4H3,(H,13,14)
InChIKeyMKCIVWZEJHGTDT-UHFFFAOYSA-N
MW285.32 g/mol
LogP1.98
Rot. Bonds4

About dimethyl 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate

dimethyl 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate (PubChem CID 644953) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is dimethyl 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate
PubChem CID644953
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Namedimethyl 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate
SMILESCCC(=O)Nc1sc(C(=O)OC)c(C)c1C(=O)OC
InChIInChI=1S/C12H15NO5S/c1-5-7(14)13-10-8(11(15)17-3)6(2)9(19-10)12(16)18-4/h5H2,1-4H3,(H,13,14)
InChIKeyMKCIVWZEJHGTDT-UHFFFAOYSA-N
XLogP1.98
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate
CID 78537
Ethyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 602880
2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Pyran-3-Carboxylic Acid
CID 444765
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-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate
CID 543159
Ethyl 2-[(aminocarbonyl)amino]-4,5-dimethyl-3-thiophenecarboxylate
CID 671916
Ethyl 5-carbamoyl-4-methyl-2-(perfluorobenzamido)thiophene-3-carboxylate
CID 2164122
4-Ethyl 2-(2-methoxyethyl) 5-amino-3-methylthiophene-2,4-dicarboxylate
CID 1573152
Ethyl 5-amino-4-carbamoyl-3-methylthiophene-2-carboxylate
CID 611221
2,4-Dimethyl 5-amino-3-methylthiophene-2,4-dicarboxylate
CID 607607
(2-Oxooxolan-3-yl) 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 3000068

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate (CID 644953) is dimethyl 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate is CCC(=O)Nc1sc(C(=O)OC)c(C)c1C(=O)OC.
What is the InChIKey of dimethyl 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate?
The InChIKey is MKCIVWZEJHGTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-5-7(14)13-10-8(11(15)17-3)6(2)9(19-10)12(16)18-4/h5H2,1-4H3,(H,13,14).
What are the key properties of dimethyl 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate has a molecular weight of 285.32 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 644953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).