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

C13H17NO5S — CID 662211

IUPACdimethyl 3-methyl-5-(2-methylpropanoylamino)thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)C(C)C)c(C(=O)OC)c1C
InChIInChI=1S/C13H17NO5S/c1-6(2)10(15)14-11-8(12(16)18-4)7(3)9(20-11)13(17)19-5/h6H,1-5H3,(H,14,15)
InChIKeyOGDBHXICSMDODK-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.22
Rot. Bonds4

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

dimethyl 3-methyl-5-(2-methylpropanoylamino)thiophene-2,4-dicarboxylate (PubChem CID 662211) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is dimethyl 3-methyl-5-(2-methylpropanoylamino)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-(2-methylpropanoylamino)thiophene-2,4-dicarboxylate
PubChem CID662211
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Namedimethyl 3-methyl-5-(2-methylpropanoylamino)thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)C(C)C)c(C(=O)OC)c1C
InChIInChI=1S/C13H17NO5S/c1-6(2)10(15)14-11-8(12(16)18-4)7(3)9(20-11)13(17)19-5/h6H,1-5H3,(H,14,15)
InChIKeyOGDBHXICSMDODK-UHFFFAOYSA-N
XLogP2.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.22
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-[(aminocarbonyl)amino]-4,5-dimethyl-3-thiophenecarboxylate
CID 671916
4-Ethyl 2-(2-methoxyethyl) 5-amino-3-methylthiophene-2,4-dicarboxylate
CID 1573152
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
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
Methyl 2-benzamido-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 841141

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-(2-methylpropanoylamino)thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-(2-methylpropanoylamino)thiophene-2,4-dicarboxylate (CID 662211) is dimethyl 3-methyl-5-(2-methylpropanoylamino)thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-(2-methylpropanoylamino)thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-(2-methylpropanoylamino)thiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)C(C)C)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 3-methyl-5-(2-methylpropanoylamino)thiophene-2,4-dicarboxylate?
The InChIKey is OGDBHXICSMDODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-6(2)10(15)14-11-8(12(16)18-4)7(3)9(20-11)13(17)19-5/h6H,1-5H3,(H,14,15).
What are the key properties of dimethyl 3-methyl-5-(2-methylpropanoylamino)thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-(2-methylpropanoylamino)thiophene-2,4-dicarboxylate has a molecular weight of 299.35 g/mol, XLogP of 2.22, 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-(2-methylpropanoylamino)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 662211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).