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

C11H13N3O3S — CID 106675006

IUPAC5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carbonitrile
SMILESCC(=O)c1sc(N2CC(O)C(O)C2)c(C#N)c1N
InChIInChI=1S/C11H13N3O3S/c1-5(15)10-9(13)6(2-12)11(18-10)14-3-7(16)8(17)4-14/h7-8,16-17H,3-4,13H2,1H3
InChIKeyZYRCCJCKAKFFJE-UHFFFAOYSA-N
MW267.31 g/mol
LogP-0.05
Rot. Bonds2

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

5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carbonitrile (PubChem CID 106675006) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carbonitrile
PubChem CID106675006
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carbonitrile
SMILESCC(=O)c1sc(N2CC(O)C(O)C2)c(C#N)c1N
InChIInChI=1S/C11H13N3O3S/c1-5(15)10-9(13)6(2-12)11(18-10)14-3-7(16)8(17)4-14/h7-8,16-17H,3-4,13H2,1H3
InChIKeyZYRCCJCKAKFFJE-UHFFFAOYSA-N
XLogP-0.05
TPSA110.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-acetyl-4-amino-2-(3-ethylpyrrolidin-1-yl)thiophene-3-carbonitrile
CID 103506125
5-acetyl-4-amino-2-(4,4-dimethylpiperidin-1-yl)thiophene-3-carbonitrile
CID 103421724
5-acetyl-4-amino-2-(4-hydroxy-4-methylpiperidin-1-yl)thiophene-3-carbonitrile
CID 103505534
5-acetyl-4-amino-2-(4-methylazepan-1-yl)thiophene-3-carbonitrile
CID 103422082
5-acetyl-4-amino-2-(2,2,6-trimethylmorpholin-4-yl)thiophene-3-carbonitrile
CID 103526464
5-acetyl-4-amino-2-(2-ethylmorpholin-4-yl)thiophene-3-carbonitrile
CID 103508943
3-amino-4-cyano-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]thiophene-2-carboxamide
CID 103507650
5-acetyl-4-amino-2-(2,2-dimethylthiomorpholin-4-yl)thiophene-3-carbonitrile
CID 103506654
3-amino-4-cyano-5-(3,4-dimethylpyrrolidin-1-yl)-N-propylthiophene-2-carboxamide
CID 103506708
1-[3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone
CID 106674970
3-amino-4-cyano-N-methyl-5-(3,4,5-trimethylpiperazin-1-yl)thiophene-2-carboxamide
CID 103507262
3-amino-4-cyano-5-(3-hydroxypiperidin-1-yl)-N,N-dimethylthiophene-2-carboxamide
CID 103417583

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carbonitrile?
The IUPAC name of 5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carbonitrile (CID 106675006) is 5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carbonitrile.
What is the SMILES notation for 5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carbonitrile?
The canonical SMILES for 5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carbonitrile is CC(=O)c1sc(N2CC(O)C(O)C2)c(C#N)c1N.
What is the InChIKey of 5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carbonitrile?
The InChIKey is ZYRCCJCKAKFFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-5(15)10-9(13)6(2-12)11(18-10)14-3-7(16)8(17)4-14/h7-8,16-17H,3-4,13H2,1H3.
What are the key properties of 5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carbonitrile?
5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carbonitrile has a molecular weight of 267.31 g/mol, XLogP of -0.05, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carbonitrile is sourced from PubChem (CID 106675006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).