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

C14H19N3OS2 — CID 103506670

IUPAC4-amino-2-(2,2-dimethylthiomorpholin-4-yl)-5-propanoylthiophene-3-carbonitrile
SMILESCCC(=O)c1sc(N2CCSC(C)(C)C2)c(C#N)c1N
InChIInChI=1S/C14H19N3OS2/c1-4-10(18)12-11(16)9(7-15)13(20-12)17-5-6-19-14(2,3)8-17/h4-6,8,16H2,1-3H3
InChIKeyAVWAJGVCSHUMJE-UHFFFAOYSA-N
MW309.46 g/mol
LogP3.13
Rot. Bonds3

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

4-amino-2-(2,2-dimethylthiomorpholin-4-yl)-5-propanoylthiophene-3-carbonitrile (PubChem CID 103506670) has the molecular formula C14H19N3OS2 and a molecular weight of 309.46 g/mol. Its IUPAC name is 4-amino-2-(2,2-dimethylthiomorpholin-4-yl)-5-propanoylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(2,2-dimethylthiomorpholin-4-yl)-5-propanoylthiophene-3-carbonitrile
PubChem CID103506670
Molecular FormulaC14H19N3OS2
Molecular Weight309.46 g/mol
Exact Mass309.10
IUPAC Name4-amino-2-(2,2-dimethylthiomorpholin-4-yl)-5-propanoylthiophene-3-carbonitrile
SMILESCCC(=O)c1sc(N2CCSC(C)(C)C2)c(C#N)c1N
InChIInChI=1S/C14H19N3OS2/c1-4-10(18)12-11(16)9(7-15)13(20-12)17-5-6-19-14(2,3)8-17/h4-6,8,16H2,1-3H3
InChIKeyAVWAJGVCSHUMJE-UHFFFAOYSA-N
XLogP3.13
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-acetyl-4-amino-2-(2,2-dimethylthiomorpholin-4-yl)thiophene-3-carbonitrile
CID 103506654
4-amino-5-propanoyl-2-(4-propan-2-ylpiperazin-1-yl)thiophene-3-carbonitrile
CID 103509152
ethyl 3-amino-4-cyano-5-(3,3-dimethylpyrrolidin-1-yl)thiophene-2-carboxylate
CID 103505607
4-amino-2-(3-methoxypyrrolidin-1-yl)-5-propanoylthiophene-3-carbonitrile
CID 103542428
3-amino-5-(2,2-dimethylthiomorpholin-4-yl)-4-methoxythiophene-2-carboxamide
CID 103506664
[3-amino-5-(2,2-dimethylthiomorpholin-4-yl)-4-methoxythiophen-2-yl]-cyclopropylmethanone
CID 103506662
5-acetyl-4-amino-2-(4,4-dimethylpiperidin-1-yl)thiophene-3-carbonitrile
CID 103421724
4-amino-2-(3,3-dimethylpiperidin-1-yl)-5-(2-methylpropanoyl)thiophene-3-carbonitrile
CID 103422565
3-amino-4-cyclopropyl-5-(2,2-dimethylthiomorpholin-4-yl)-N-methylthiophene-2-carboxamide
CID 103506647
5-acetyl-4-amino-2-(4-hydroxy-4-methylpiperidin-1-yl)thiophene-3-carbonitrile
CID 103505534
ethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate
CID 14579843
3-amino-5-(2,2-dimethylthiomorpholin-4-yl)-4-methylsulfanylthiophene-2-carbonitrile
CID 103506671

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,2-dimethylthiomorpholin-4-yl)-5-propanoylthiophene-3-carbonitrile?
The IUPAC name of 4-amino-2-(2,2-dimethylthiomorpholin-4-yl)-5-propanoylthiophene-3-carbonitrile (CID 103506670) is 4-amino-2-(2,2-dimethylthiomorpholin-4-yl)-5-propanoylthiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-2-(2,2-dimethylthiomorpholin-4-yl)-5-propanoylthiophene-3-carbonitrile?
The canonical SMILES for 4-amino-2-(2,2-dimethylthiomorpholin-4-yl)-5-propanoylthiophene-3-carbonitrile is CCC(=O)c1sc(N2CCSC(C)(C)C2)c(C#N)c1N.
What is the InChIKey of 4-amino-2-(2,2-dimethylthiomorpholin-4-yl)-5-propanoylthiophene-3-carbonitrile?
The InChIKey is AVWAJGVCSHUMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS2/c1-4-10(18)12-11(16)9(7-15)13(20-12)17-5-6-19-14(2,3)8-17/h4-6,8,16H2,1-3H3.
What are the key properties of 4-amino-2-(2,2-dimethylthiomorpholin-4-yl)-5-propanoylthiophene-3-carbonitrile?
4-amino-2-(2,2-dimethylthiomorpholin-4-yl)-5-propanoylthiophene-3-carbonitrile has a molecular weight of 309.46 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2,2-dimethylthiomorpholin-4-yl)-5-propanoylthiophene-3-carbonitrile is sourced from PubChem (CID 103506670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).