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

C13H17N3OS2 — CID 103506654

IUPAC5-acetyl-4-amino-2-(2,2-dimethylthiomorpholin-4-yl)thiophene-3-carbonitrile
SMILESCC(=O)c1sc(N2CCSC(C)(C)C2)c(C#N)c1N
InChIInChI=1S/C13H17N3OS2/c1-8(17)11-10(15)9(6-14)12(19-11)16-4-5-18-13(2,3)7-16/h4-5,7,15H2,1-3H3
InChIKeyYHQCNUZGSZNZNK-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.74
Rot. Bonds2

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

5-acetyl-4-amino-2-(2,2-dimethylthiomorpholin-4-yl)thiophene-3-carbonitrile (PubChem CID 103506654) has the molecular formula C13H17N3OS2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 5-acetyl-4-amino-2-(2,2-dimethylthiomorpholin-4-yl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-4-amino-2-(2,2-dimethylthiomorpholin-4-yl)thiophene-3-carbonitrile
PubChem CID103506654
Molecular FormulaC13H17N3OS2
Molecular Weight295.43 g/mol
Exact Mass295.08
IUPAC Name5-acetyl-4-amino-2-(2,2-dimethylthiomorpholin-4-yl)thiophene-3-carbonitrile
SMILESCC(=O)c1sc(N2CCSC(C)(C)C2)c(C#N)c1N
InChIInChI=1S/C13H17N3OS2/c1-8(17)11-10(15)9(6-14)12(19-11)16-4-5-18-13(2,3)7-16/h4-5,7,15H2,1-3H3
InChIKeyYHQCNUZGSZNZNK-UHFFFAOYSA-N
XLogP2.74
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-2-(2,2-dimethylthiomorpholin-4-yl)-5-propanoylthiophene-3-carbonitrile
CID 103506670
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-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carbonitrile
CID 106675006
5-acetyl-4-amino-2-(2,2,6-trimethylmorpholin-4-yl)thiophene-3-carbonitrile
CID 103526464
3-amino-5-(2,2-dimethylthiomorpholin-4-yl)-4-methoxythiophene-2-carboxamide
CID 103506664
5-acetyl-4-amino-2-(4-methylazepan-1-yl)thiophene-3-carbonitrile
CID 103422082
3-amino-5-(2,2-dimethylthiomorpholin-4-yl)-4-methylsulfanylthiophene-2-carbonitrile
CID 103506671
ethyl 3-amino-4-cyano-5-(3,3-dimethylpyrrolidin-1-yl)thiophene-2-carboxylate
CID 103505607
5-acetyl-4-amino-2-(3-ethylpyrrolidin-1-yl)thiophene-3-carbonitrile
CID 103506125
4-amino-2-(2,2-dimethylmorpholin-4-yl)-5-(2-methylpropanoyl)thiophene-3-carbonitrile
CID 103509328
3-amino-4-cyclopropyl-5-(2,2-dimethylthiomorpholin-4-yl)-N-methylthiophene-2-carboxamide
CID 103506647

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-amino-2-(2,2-dimethylthiomorpholin-4-yl)thiophene-3-carbonitrile?
The IUPAC name of 5-acetyl-4-amino-2-(2,2-dimethylthiomorpholin-4-yl)thiophene-3-carbonitrile (CID 103506654) is 5-acetyl-4-amino-2-(2,2-dimethylthiomorpholin-4-yl)thiophene-3-carbonitrile.
What is the SMILES notation for 5-acetyl-4-amino-2-(2,2-dimethylthiomorpholin-4-yl)thiophene-3-carbonitrile?
The canonical SMILES for 5-acetyl-4-amino-2-(2,2-dimethylthiomorpholin-4-yl)thiophene-3-carbonitrile is CC(=O)c1sc(N2CCSC(C)(C)C2)c(C#N)c1N.
What is the InChIKey of 5-acetyl-4-amino-2-(2,2-dimethylthiomorpholin-4-yl)thiophene-3-carbonitrile?
The InChIKey is YHQCNUZGSZNZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS2/c1-8(17)11-10(15)9(6-14)12(19-11)16-4-5-18-13(2,3)7-16/h4-5,7,15H2,1-3H3.
What are the key properties of 5-acetyl-4-amino-2-(2,2-dimethylthiomorpholin-4-yl)thiophene-3-carbonitrile?
5-acetyl-4-amino-2-(2,2-dimethylthiomorpholin-4-yl)thiophene-3-carbonitrile has a molecular weight of 295.43 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-amino-2-(2,2-dimethylthiomorpholin-4-yl)thiophene-3-carbonitrile is sourced from PubChem (CID 103506654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).