ethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate

C13H19NO3S — CID 4091038

IUPACethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)(C)C)cc1C
InChIInChI=1S/C13H19NO3S/c1-6-17-11(15)10-8(2)7-9(18-10)14-12(16)13(3,4)5/h7H,6H2,1-5H3,(H,14,16)
InChIKeyNSKDSNXRFHPZNK-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.22
Rot. Bonds3

About ethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate

ethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate (PubChem CID 4091038) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is ethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
PubChem CID4091038
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Nameethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)(C)C)cc1C
InChIInChI=1S/C13H19NO3S/c1-6-17-11(15)10-8(2)7-9(18-10)14-12(16)13(3,4)5/h7H,6H2,1-5H3,(H,14,16)
InChIKeyNSKDSNXRFHPZNK-UHFFFAOYSA-N
XLogP3.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-amino-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 698230
Diethyl 5-acetamido-3-methylthiophene-2,4-dicarboxylate
CID 291812
Ethyl 3-methyl-5-[(phenylcarbamoyl)amino]thiophene-2-carboxylate
CID 2359669
4-[(3-Ethoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 831651
Ethyl 3-methyl-5-[(3-methylthiophene-2-carbonyl)amino]thiophene-2-carboxylate
CID 2354963
Ethyl 4-cyano-3-methyl-5-(propanoylamino)thiophene-2-carboxylate
CID 903550
Ethyl 2-(cyclopropylcarbonylamino)-5-ethylthiophene-3-carboxylate
CID 658822
Ethyl 4-cyano-3-methyl-5-(2-methylpropanoylamino)thiophene-2-carboxylate
CID 731724
Ethyl 3-methyl-5-({[(3-methylbutanoyl)amino]carbonothioyl}amino)-2-thiophenecarboxylate
CID 801011
Ethyl 4-ethyl-5-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 868688
5-[(3-Methoxycarbonyl-5-methylthiophen-2-yl)amino]-5-oxopentanoic acid
CID 898151
Ethyl 5-amino-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
CID 1084374

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate (CID 4091038) is ethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)C(C)(C)C)cc1C.
What is the InChIKey of ethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
The InChIKey is NSKDSNXRFHPZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-6-17-11(15)10-8(2)7-9(18-10)14-12(16)13(3,4)5/h7H,6H2,1-5H3,(H,14,16).
What are the key properties of ethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
ethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 4091038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).