ethyl 3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)thiophene-2-carboxylate

C13H20N2O3S — CID 103506587

IUPACethyl 3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N2CCCC(C)(O)C2)cc1N
InChIInChI=1S/C13H20N2O3S/c1-3-18-12(16)11-9(14)7-10(19-11)15-6-4-5-13(2,17)8-15/h7,17H,3-6,8,14H2,1-2H3
InChIKeyXVBSQXWAZKCVOJ-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.86
Rot. Bonds3

About ethyl 3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)thiophene-2-carboxylate

ethyl 3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)thiophene-2-carboxylate (PubChem CID 103506587) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is ethyl 3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)thiophene-2-carboxylate
PubChem CID103506587
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Nameethyl 3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N2CCCC(C)(O)C2)cc1N
InChIInChI=1S/C13H20N2O3S/c1-3-18-12(16)11-9(14)7-10(19-11)15-6-4-5-13(2,17)8-15/h7,17H,3-6,8,14H2,1-2H3
InChIKeyXVBSQXWAZKCVOJ-UHFFFAOYSA-N
XLogP1.86
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)-N,N-dimethylthiophene-2-carboxamide
CID 103506581
3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)-N-propylthiophene-2-carboxamide
CID 103506550
3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)-N-prop-2-enylthiophene-2-carboxamide
CID 103506582
[3-amino-5-(4-hydroxy-4-methylazepan-1-yl)thiophen-2-yl]-cyclopropylmethanone
CID 107409245
ethyl 3-amino-2-(4-hydroxy-4-methylazepan-1-yl)pyridine-4-carboxylate
CID 107407274
ethyl 5-amino-2-(4-hydroxy-4-methylazepan-1-yl)benzoate
CID 107407268
ethyl 3-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoate
CID 103357703
1-(3-amino-5-piperidin-1-ylthiophen-2-yl)ethanone
CID 103419795
ethane;ethyl 3-amino-5-tert-butylthiophene-2-carboxylate
CID 144715507
ethyl 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133344469
4-amino-2-(3-hydroxy-3-methylpiperidin-1-yl)-5-propanoylthiophene-3-carboxamide
CID 103506544
3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)-4-methoxythiophene-2-carboxamide
CID 103506593

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)thiophene-2-carboxylate (CID 103506587) is ethyl 3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)thiophene-2-carboxylate is CCOC(=O)c1sc(N2CCCC(C)(O)C2)cc1N.
What is the InChIKey of ethyl 3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)thiophene-2-carboxylate?
The InChIKey is XVBSQXWAZKCVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-3-18-12(16)11-9(14)7-10(19-11)15-6-4-5-13(2,17)8-15/h7,17H,3-6,8,14H2,1-2H3.
What are the key properties of ethyl 3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)thiophene-2-carboxylate?
ethyl 3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)thiophene-2-carboxylate has a molecular weight of 284.38 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 103506587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).