ethyl 5-(3-aminopyrrolidin-1-yl)-4-cyanothiophene-2-carboxylate;hydrochloride

C12H16ClN3O2S — CID 67060540

IUPACethyl 5-(3-aminopyrrolidin-1-yl)-4-cyanothiophene-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(N)C2)s1.Cl
InChIInChI=1S/C12H15N3O2S.ClH/c1-2-17-12(16)10-5-8(6-13)11(18-10)15-4-3-9(14)7-15;/h5,9H,2-4,7,14H2,1H3;1H
InChIKeyILFBZTWXCIZBHM-UHFFFAOYSA-N
MW301.80 g/mol
LogP1.76
Rot. Bonds3

About ethyl 5-(3-aminopyrrolidin-1-yl)-4-cyanothiophene-2-carboxylate;hydrochloride

ethyl 5-(3-aminopyrrolidin-1-yl)-4-cyanothiophene-2-carboxylate;hydrochloride (PubChem CID 67060540) has the molecular formula C12H16ClN3O2S and a molecular weight of 301.80 g/mol. Its IUPAC name is ethyl 5-(3-aminopyrrolidin-1-yl)-4-cyanothiophene-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-(3-aminopyrrolidin-1-yl)-4-cyanothiophene-2-carboxylate;hydrochloride
PubChem CID67060540
Molecular FormulaC12H16ClN3O2S
Molecular Weight301.80 g/mol
Exact Mass301.07
IUPAC Nameethyl 5-(3-aminopyrrolidin-1-yl)-4-cyanothiophene-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(N)C2)s1.Cl
InChIInChI=1S/C12H15N3O2S.ClH/c1-2-17-12(16)10-5-8(6-13)11(18-10)15-4-3-9(14)7-15;/h5,9H,2-4,7,14H2,1H3;1H
InChIKeyILFBZTWXCIZBHM-UHFFFAOYSA-N
XLogP1.76
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-(3-aminoazetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate
CID 68913702
ethyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate
CID 103525764
ethyl 4-amino-5-cyano-2-(3-propan-2-ylpyrrolidin-1-yl)thiophene-3-carboxylate
CID 103506248
ethyl 2-(4-aminopiperidin-1-yl)-3-cyano-6-methylpyridine-4-carboxylate
CID 69361208
1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid
CID 68918085
methyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-carbamoylthiophene-2-carboxylate
CID 103525742
methyl 4-amino-2-(3-aminopyrrolidin-1-yl)-5-(ethylcarbamoyl)thiophene-3-carboxylate
CID 103525739
ethyl 5-(4-aminopiperidin-1-yl)pyridine-3-carboxylate
CID 68603079
2-[1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidin-3-yl]acetic acid
CID 68913144
ethyl 6-(4-aminopiperidin-1-yl)-5-chloropyridine-3-carboxylate;dihydrochloride
CID 68842869
ethyl 3-amino-5-(3-hydroxy-4-methylpiperidin-1-yl)-1,2-thiazole-4-carboxylate
CID 103384722
ethyl 3-amino-4-methoxy-5-[3-(methoxymethyl)pyrrolidin-1-yl]thiophene-2-carboxylate
CID 103422661

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-aminopyrrolidin-1-yl)-4-cyanothiophene-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 5-(3-aminopyrrolidin-1-yl)-4-cyanothiophene-2-carboxylate;hydrochloride (CID 67060540) is ethyl 5-(3-aminopyrrolidin-1-yl)-4-cyanothiophene-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 5-(3-aminopyrrolidin-1-yl)-4-cyanothiophene-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 5-(3-aminopyrrolidin-1-yl)-4-cyanothiophene-2-carboxylate;hydrochloride is CCOC(=O)c1cc(C#N)c(N2CCC(N)C2)s1.Cl.
What is the InChIKey of ethyl 5-(3-aminopyrrolidin-1-yl)-4-cyanothiophene-2-carboxylate;hydrochloride?
The InChIKey is ILFBZTWXCIZBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S.ClH/c1-2-17-12(16)10-5-8(6-13)11(18-10)15-4-3-9(14)7-15;/h5,9H,2-4,7,14H2,1H3;1H.
What are the key properties of ethyl 5-(3-aminopyrrolidin-1-yl)-4-cyanothiophene-2-carboxylate;hydrochloride?
ethyl 5-(3-aminopyrrolidin-1-yl)-4-cyanothiophene-2-carboxylate;hydrochloride has a molecular weight of 301.80 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-aminopyrrolidin-1-yl)-4-cyanothiophene-2-carboxylate;hydrochloride is sourced from PubChem (CID 67060540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).