diethyl 5-amino-3-(2-phenylethyl)thiophene-2,4-dicarboxylate

C18H21NO4S — CID 59053386

IUPACdiethyl 5-amino-3-(2-phenylethyl)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(N)c(C(=O)OCC)c1CCc1ccccc1
InChIInChI=1S/C18H21NO4S/c1-3-22-17(20)14-13(11-10-12-8-6-5-7-9-12)15(24-16(14)19)18(21)23-4-2/h5-9H,3-4,10-11,19H2,1-2H3
InChIKeyTWWMZTJGMJTMLW-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.47
Rot. Bonds7

About diethyl 5-amino-3-(2-phenylethyl)thiophene-2,4-dicarboxylate

diethyl 5-amino-3-(2-phenylethyl)thiophene-2,4-dicarboxylate (PubChem CID 59053386) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is diethyl 5-amino-3-(2-phenylethyl)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-amino-3-(2-phenylethyl)thiophene-2,4-dicarboxylate
PubChem CID59053386
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Namediethyl 5-amino-3-(2-phenylethyl)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(N)c(C(=O)OCC)c1CCc1ccccc1
InChIInChI=1S/C18H21NO4S/c1-3-22-17(20)14-13(11-10-12-8-6-5-7-9-12)15(24-16(14)19)18(21)23-4-2/h5-9H,3-4,10-11,19H2,1-2H3
InChIKeyTWWMZTJGMJTMLW-UHFFFAOYSA-N
XLogP3.47
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.47
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-(benzoyloxymethyl)thiophene-2,4-dicarboxylate
CID 7514914
diethyl 5-amino-3-[(4-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7777008
ethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate
CID 53364230
diethyl 5-amino-3-[(2,3-dimethylbenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7765152
2-O-ethyl 4-O-methyl 5-amino-3-phenylthiophene-2,4-dicarboxylate
CID 64891834
diethyl 5-amino-3-[(tert-butylamino)methyl]thiophene-2,4-dicarboxylate
CID 2398073
2-amino-4-(methoxymethyl)-5-phenylmethoxycarbonylthiophene-3-carboxylic acid
CID 154082367
diethyl 5-amino-3-[(2,3-dimethoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 16523383
diethyl 5-amino-3-[(2-ethoxypyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 16524340
diethyl 5-amino-3-[(2-chloropyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7867548
ethyl 2-amino-6-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 3456646
ethyl 2-ethyl-3-(2-phenylethyl)benzoate
CID 118039726

Frequently Asked Questions

What is the IUPAC name of diethyl 5-amino-3-(2-phenylethyl)thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-amino-3-(2-phenylethyl)thiophene-2,4-dicarboxylate (CID 59053386) is diethyl 5-amino-3-(2-phenylethyl)thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-amino-3-(2-phenylethyl)thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-amino-3-(2-phenylethyl)thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(N)c(C(=O)OCC)c1CCc1ccccc1.
What is the InChIKey of diethyl 5-amino-3-(2-phenylethyl)thiophene-2,4-dicarboxylate?
The InChIKey is TWWMZTJGMJTMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-3-22-17(20)14-13(11-10-12-8-6-5-7-9-12)15(24-16(14)19)18(21)23-4-2/h5-9H,3-4,10-11,19H2,1-2H3.
What are the key properties of diethyl 5-amino-3-(2-phenylethyl)thiophene-2,4-dicarboxylate?
diethyl 5-amino-3-(2-phenylethyl)thiophene-2,4-dicarboxylate has a molecular weight of 347.44 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-amino-3-(2-phenylethyl)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 59053386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).