3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carbonitrile

C11H15N3O3S2 — CID 103542392

IUPAC3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carbonitrile
SMILESCOC1CCN(c2sc(C#N)c(N)c2S(C)(=O)=O)C1
InChIInChI=1S/C11H15N3O3S2/c1-17-7-3-4-14(6-7)11-10(19(2,15)16)9(13)8(5-12)18-11/h7H,3-4,6,13H2,1-2H3
InChIKeyIWBCKHDGCGUTOR-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.83
Rot. Bonds3

About 3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carbonitrile

3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carbonitrile (PubChem CID 103542392) has the molecular formula C11H15N3O3S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carbonitrile
PubChem CID103542392
Molecular FormulaC11H15N3O3S2
Molecular Weight301.39 g/mol
Exact Mass301.06
IUPAC Name3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carbonitrile
SMILESCOC1CCN(c2sc(C#N)c(N)c2S(C)(=O)=O)C1
InChIInChI=1S/C11H15N3O3S2/c1-17-7-3-4-14(6-7)11-10(19(2,15)16)9(13)8(5-12)18-11/h7H,3-4,6,13H2,1-2H3
InChIKeyIWBCKHDGCGUTOR-UHFFFAOYSA-N
XLogP0.83
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-5-(3-methylpyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carbonitrile
CID 103509759
3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carboxamide
CID 103542462
3-amino-5-(3-methoxypyrrolidin-1-yl)-N-methyl-4-methylsulfonylthiophene-2-carboxamide
CID 103542458
3-amino-4-methoxy-5-(3-methoxypiperidin-1-yl)thiophene-2-carbonitrile
CID 103507576
4-amino-5-cyano-2-(3-methoxypiperidin-1-yl)thiophene-3-carboxamide
CID 103507608
3-amino-4-ethylsulfonyl-5-(3-hydroxypyrrolidin-1-yl)thiophene-2-carbonitrile
CID 103421567
3-amino-4-cyano-5-(3-methoxypyrrolidin-1-yl)-N,N-dimethylthiophene-2-carboxamide
CID 103542422
4-cyclopropylsulfonyl-5-(3-methoxypyrrolidin-1-yl)-1,2-thiazol-3-amine
CID 103542353
4-amino-2-(3-methoxypyrrolidin-1-yl)-5-propanoylthiophene-3-carbonitrile
CID 103542428
3-amino-4-ethylsulfonyl-5-(4-methylazepan-1-yl)thiophene-2-carbonitrile
CID 103422050
3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophene-2-carbonitrile
CID 106674887
3-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile
CID 103422654

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carbonitrile (CID 103542392) is 3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carbonitrile is COC1CCN(c2sc(C#N)c(N)c2S(C)(=O)=O)C1.
What is the InChIKey of 3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carbonitrile?
The InChIKey is IWBCKHDGCGUTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S2/c1-17-7-3-4-14(6-7)11-10(19(2,15)16)9(13)8(5-12)18-11/h7H,3-4,6,13H2,1-2H3.
What are the key properties of 3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carbonitrile?
3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carbonitrile has a molecular weight of 301.39 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carbonitrile is sourced from PubChem (CID 103542392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).