3-amino-4-ethylsulfonyl-5-(3-hydroxypyrrolidin-1-yl)thiophene-2-carbonitrile

C11H15N3O3S2 — CID 103421567

IUPAC3-amino-4-ethylsulfonyl-5-(3-hydroxypyrrolidin-1-yl)thiophene-2-carbonitrile
SMILESCCS(=O)(=O)c1c(N2CCC(O)C2)sc(C#N)c1N
InChIInChI=1S/C11H15N3O3S2/c1-2-19(16,17)10-9(13)8(5-12)18-11(10)14-4-3-7(15)6-14/h7,15H,2-4,6,13H2,1H3
InChIKeyQDFVPFMBJAOYDJ-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.57
Rot. Bonds3

About 3-amino-4-ethylsulfonyl-5-(3-hydroxypyrrolidin-1-yl)thiophene-2-carbonitrile

3-amino-4-ethylsulfonyl-5-(3-hydroxypyrrolidin-1-yl)thiophene-2-carbonitrile (PubChem CID 103421567) has the molecular formula C11H15N3O3S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-amino-4-ethylsulfonyl-5-(3-hydroxypyrrolidin-1-yl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-4-ethylsulfonyl-5-(3-hydroxypyrrolidin-1-yl)thiophene-2-carbonitrile
PubChem CID103421567
Molecular FormulaC11H15N3O3S2
Molecular Weight301.39 g/mol
Exact Mass301.06
IUPAC Name3-amino-4-ethylsulfonyl-5-(3-hydroxypyrrolidin-1-yl)thiophene-2-carbonitrile
SMILESCCS(=O)(=O)c1c(N2CCC(O)C2)sc(C#N)c1N
InChIInChI=1S/C11H15N3O3S2/c1-2-19(16,17)10-9(13)8(5-12)18-11(10)14-4-3-7(15)6-14/h7,15H,2-4,6,13H2,1H3
InChIKeyQDFVPFMBJAOYDJ-UHFFFAOYSA-N
XLogP0.57
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophene-2-carbonitrile
CID 106674887
3-amino-4-ethylsulfonyl-5-(4-methylazepan-1-yl)thiophene-2-carbonitrile
CID 103422050
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-5-(3-methylpyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carbonitrile
CID 103509759
3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carbonitrile
CID 103542392
3-amino-4-ethylsulfonyl-5-(3-methylpyrrolidin-1-yl)thiophene-2-carboxamide
CID 103509742
1-[3-amino-5-(4-aminopiperidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone
CID 103525607
3-amino-4-ethylsulfonyl-5-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-2-carbonitrile
CID 103431108
1-[3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone
CID 106674970
ethyl 4-amino-5-cyano-2-(3-propan-2-ylpyrrolidin-1-yl)thiophene-3-carboxylate
CID 103506248
4-amino-5-cyano-2-(3,4-dimethylpiperidin-1-yl)-N-methylthiophene-3-carboxamide
CID 103507228

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-ethylsulfonyl-5-(3-hydroxypyrrolidin-1-yl)thiophene-2-carbonitrile?
The IUPAC name of 3-amino-4-ethylsulfonyl-5-(3-hydroxypyrrolidin-1-yl)thiophene-2-carbonitrile (CID 103421567) is 3-amino-4-ethylsulfonyl-5-(3-hydroxypyrrolidin-1-yl)thiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-4-ethylsulfonyl-5-(3-hydroxypyrrolidin-1-yl)thiophene-2-carbonitrile?
The canonical SMILES for 3-amino-4-ethylsulfonyl-5-(3-hydroxypyrrolidin-1-yl)thiophene-2-carbonitrile is CCS(=O)(=O)c1c(N2CCC(O)C2)sc(C#N)c1N.
What is the InChIKey of 3-amino-4-ethylsulfonyl-5-(3-hydroxypyrrolidin-1-yl)thiophene-2-carbonitrile?
The InChIKey is QDFVPFMBJAOYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S2/c1-2-19(16,17)10-9(13)8(5-12)18-11(10)14-4-3-7(15)6-14/h7,15H,2-4,6,13H2,1H3.
What are the key properties of 3-amino-4-ethylsulfonyl-5-(3-hydroxypyrrolidin-1-yl)thiophene-2-carbonitrile?
3-amino-4-ethylsulfonyl-5-(3-hydroxypyrrolidin-1-yl)thiophene-2-carbonitrile has a molecular weight of 301.39 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-ethylsulfonyl-5-(3-hydroxypyrrolidin-1-yl)thiophene-2-carbonitrile is sourced from PubChem (CID 103421567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).