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

C13H17N3O2S — CID 103421663

IUPAC4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-(2-methylpropanoyl)thiophene-3-carbonitrile
SMILESCC(C)C(=O)c1sc(N2CCC(O)C2)c(C#N)c1N
InChIInChI=1S/C13H17N3O2S/c1-7(2)11(18)12-10(15)9(5-14)13(19-12)16-4-3-8(17)6-16/h7-8,17H,3-4,6,15H2,1-2H3
InChIKeyFENGHBSZBSJYLY-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.61
Rot. Bonds3

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

4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-(2-methylpropanoyl)thiophene-3-carbonitrile (PubChem CID 103421663) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-(2-methylpropanoyl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-(2-methylpropanoyl)thiophene-3-carbonitrile
PubChem CID103421663
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-(2-methylpropanoyl)thiophene-3-carbonitrile
SMILESCC(C)C(=O)c1sc(N2CCC(O)C2)c(C#N)c1N
InChIInChI=1S/C13H17N3O2S/c1-7(2)11(18)12-10(15)9(5-14)13(19-12)16-4-3-8(17)6-16/h7-8,17H,3-4,6,15H2,1-2H3
InChIKeyFENGHBSZBSJYLY-UHFFFAOYSA-N
XLogP1.61
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-5-(cyclopropanecarbonyl)-2-(3-hydroxypyrrolidin-1-yl)thiophene-3-carbonitrile
CID 103421553
4-amino-5-(2-methylpropanoyl)-2-(2-methylthiomorpholin-4-yl)thiophene-3-carbonitrile
CID 103507460
3-amino-4-cyano-N-cyclopropyl-5-(3-hydroxypyrrolidin-1-yl)thiophene-2-carboxamide
CID 103421552
1-[3-amino-4-cyclopropyl-5-(3-hydroxypyrrolidin-1-yl)thiophen-2-yl]-2-methylpropan-1-one
CID 103421603
3-amino-4-cyano-5-(3-hydroxypiperidin-1-yl)-N,N-dimethylthiophene-2-carboxamide
CID 103417583
4-amino-2-(4-ethylpiperazin-1-yl)-5-(2-methylpropanoyl)thiophene-3-carbonitrile
CID 103418768
3-amino-4-cyano-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxamide
CID 103506254
methyl 3-amino-4-cyano-5-(3,4-dimethylpiperidin-1-yl)thiophene-2-carboxylate
CID 103507257
4-amino-2-(3,3-dimethylpiperidin-1-yl)-5-(2-methylpropanoyl)thiophene-3-carbonitrile
CID 103422565
3-amino-4-cyano-N-ethyl-5-(4-hydroxypiperidin-1-yl)thiophene-2-carboxamide
CID 103418581
4-amino-2-(2,2-dimethylmorpholin-4-yl)-5-(2-methylpropanoyl)thiophene-3-carbonitrile
CID 103509328
1-[3-amino-5-(3-hydroxypiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
CID 103417548

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-(2-methylpropanoyl)thiophene-3-carbonitrile?
The IUPAC name of 4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-(2-methylpropanoyl)thiophene-3-carbonitrile (CID 103421663) is 4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-(2-methylpropanoyl)thiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-(2-methylpropanoyl)thiophene-3-carbonitrile?
The canonical SMILES for 4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-(2-methylpropanoyl)thiophene-3-carbonitrile is CC(C)C(=O)c1sc(N2CCC(O)C2)c(C#N)c1N.
What is the InChIKey of 4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-(2-methylpropanoyl)thiophene-3-carbonitrile?
The InChIKey is FENGHBSZBSJYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-7(2)11(18)12-10(15)9(5-14)13(19-12)16-4-3-8(17)6-16/h7-8,17H,3-4,6,15H2,1-2H3.
What are the key properties of 4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-(2-methylpropanoyl)thiophene-3-carbonitrile?
4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-(2-methylpropanoyl)thiophene-3-carbonitrile has a molecular weight of 279.37 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-(2-methylpropanoyl)thiophene-3-carbonitrile is sourced from PubChem (CID 103421663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).