diethyl 5-amino-3-propan-2-ylthiophene-2,4-dicarboxylate

C13H19NO4S — CID 42656877

IUPACdiethyl 5-amino-3-propan-2-ylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(N)c(C(=O)OCC)c1C(C)C
InChIInChI=1S/C13H19NO4S/c1-5-17-12(15)9-8(7(3)4)10(19-11(9)14)13(16)18-6-2/h7H,5-6,14H2,1-4H3
InChIKeyOEYJKDKHYLBMIP-UHFFFAOYSA-N
MW285.36 g/mol
LogP2.81
Rot. Bonds5

About diethyl 5-amino-3-propan-2-ylthiophene-2,4-dicarboxylate

diethyl 5-amino-3-propan-2-ylthiophene-2,4-dicarboxylate (PubChem CID 42656877) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is diethyl 5-amino-3-propan-2-ylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-amino-3-propan-2-ylthiophene-2,4-dicarboxylate
PubChem CID42656877
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Namediethyl 5-amino-3-propan-2-ylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(N)c(C(=O)OCC)c1C(C)C
InChIInChI=1S/C13H19NO4S/c1-5-17-12(15)9-8(7(3)4)10(19-11(9)14)13(16)18-6-2/h7H,5-6,14H2,1-4H3
InChIKeyOEYJKDKHYLBMIP-UHFFFAOYSA-N
XLogP2.81
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-amino-3-[(tert-butylamino)methyl]thiophene-2,4-dicarboxylate
CID 2398073
ethyl 2-amino-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 735026
diethyl 3-amino-5-(butan-2-ylamino)thiophene-2,4-dicarboxylate
CID 103423559
ethyl 3-amino-5-(2-methylbutan-2-yl)-4-propan-2-ylthiophene-2-carboxylate
CID 63398662
ethyl 3-amino-5-phenyl-4-propan-2-ylthiophene-2-carboxylate
CID 63399043
diethyl 5-amino-3-[(4-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7777008
diethyl 5-amino-3-(cyclopropanecarbonyloxymethyl)thiophene-2,4-dicarboxylate
CID 7863376
diethyl 5-amino-3-(2-phenylethyl)thiophene-2,4-dicarboxylate
CID 59053386
ethyl 4,5-dimethyl-2-propan-2-ylthiophene-3-carboxylate
CID 71006183
ethyl 2-amino-4-methyl-5-[[(1R)-1-phenylethyl]carbamoyl]thiophene-3-carboxylate
CID 2233010
ethyl 3-amino-5-(5-methylthiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylate
CID 63398487
diethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate
CID 7514914

Frequently Asked Questions

What is the IUPAC name of diethyl 5-amino-3-propan-2-ylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-amino-3-propan-2-ylthiophene-2,4-dicarboxylate (CID 42656877) is diethyl 5-amino-3-propan-2-ylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-amino-3-propan-2-ylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-amino-3-propan-2-ylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(N)c(C(=O)OCC)c1C(C)C.
What is the InChIKey of diethyl 5-amino-3-propan-2-ylthiophene-2,4-dicarboxylate?
The InChIKey is OEYJKDKHYLBMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-5-17-12(15)9-8(7(3)4)10(19-11(9)14)13(16)18-6-2/h7H,5-6,14H2,1-4H3.
What are the key properties of diethyl 5-amino-3-propan-2-ylthiophene-2,4-dicarboxylate?
diethyl 5-amino-3-propan-2-ylthiophene-2,4-dicarboxylate has a molecular weight of 285.36 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-amino-3-propan-2-ylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 42656877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).