3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophene-2-carbonitrile

C11H15N3O4S2 — CID 106674887

IUPAC3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophene-2-carbonitrile
SMILESCCS(=O)(=O)c1c(N2CC(O)C(O)C2)sc(C#N)c1N
InChIInChI=1S/C11H15N3O4S2/c1-2-20(17,18)10-9(13)8(3-12)19-11(10)14-4-6(15)7(16)5-14/h6-7,15-16H,2,4-5,13H2,1H3
InChIKeyJSJNPJUJLZRPKZ-UHFFFAOYSA-N
MW317.39 g/mol
LogP-0.46
Rot. Bonds3

About 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophene-2-carbonitrile

3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophene-2-carbonitrile (PubChem CID 106674887) has the molecular formula C11H15N3O4S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophene-2-carbonitrile
PubChem CID106674887
Molecular FormulaC11H15N3O4S2
Molecular Weight317.39 g/mol
Exact Mass317.05
IUPAC Name3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophene-2-carbonitrile
SMILESCCS(=O)(=O)c1c(N2CC(O)C(O)C2)sc(C#N)c1N
InChIInChI=1S/C11H15N3O4S2/c1-2-20(17,18)10-9(13)8(3-12)19-11(10)14-4-6(15)7(16)5-14/h6-7,15-16H,2,4-5,13H2,1H3
InChIKeyJSJNPJUJLZRPKZ-UHFFFAOYSA-N
XLogP-0.46
TPSA127.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-amino-4-ethylsulfonyl-5-(3-hydroxypyrrolidin-1-yl)thiophene-2-carbonitrile
CID 103421567
1-[3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone
CID 106674970
3-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylsulfonylthiophene-2-carbonitrile
CID 103509263
3-amino-4-ethylsulfonyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)thiophene-2-carbonitrile
CID 103417287
3-amino-4-ethylsulfonyl-5-(4-methylazepan-1-yl)thiophene-2-carbonitrile
CID 103422050
3-amino-5-(3-methylpyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carbonitrile
CID 103509759
5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carbonitrile
CID 106675006
3-amino-4-ethylsulfonyl-5-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-2-carbonitrile
CID 103431108
3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carbonitrile
CID 103542392
1-[3-amino-5-(4-aminopiperidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone
CID 103525607
3-amino-5-(3,4-dimethylpyrrolidin-1-yl)thiophene-2,4-dicarbonitrile
CID 103506699
3-amino-4-ethylsulfonyl-5-[(1-methylpyrazol-4-yl)methylamino]thiophene-2-carbonitrile
CID 103507833

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophene-2-carbonitrile (CID 106674887) is 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophene-2-carbonitrile is CCS(=O)(=O)c1c(N2CC(O)C(O)C2)sc(C#N)c1N.
What is the InChIKey of 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophene-2-carbonitrile?
The InChIKey is JSJNPJUJLZRPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S2/c1-2-20(17,18)10-9(13)8(3-12)19-11(10)14-4-6(15)7(16)5-14/h6-7,15-16H,2,4-5,13H2,1H3.
What are the key properties of 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophene-2-carbonitrile?
3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophene-2-carbonitrile has a molecular weight of 317.39 g/mol, XLogP of -0.46, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophene-2-carbonitrile is sourced from PubChem (CID 106674887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).