4-amino-5-propanoyl-2-(5,5,5-trifluoropentylamino)thiophene-3-carbonitrile

C13H16F3N3OS — CID 103506050

IUPAC4-amino-5-propanoyl-2-(5,5,5-trifluoropentylamino)thiophene-3-carbonitrile
SMILESCCC(=O)c1sc(NCCCCC(F)(F)F)c(C#N)c1N
InChIInChI=1S/C13H16F3N3OS/c1-2-9(20)11-10(18)8(7-17)12(21-11)19-6-4-3-5-13(14,15)16/h19H,2-6,18H2,1H3
InChIKeyHGZWAUOITAVNOO-UHFFFAOYSA-N
MW319.35 g/mol
LogP3.94
Rot. Bonds7

About 4-amino-5-propanoyl-2-(5,5,5-trifluoropentylamino)thiophene-3-carbonitrile

4-amino-5-propanoyl-2-(5,5,5-trifluoropentylamino)thiophene-3-carbonitrile (PubChem CID 103506050) has the molecular formula C13H16F3N3OS and a molecular weight of 319.35 g/mol. Its IUPAC name is 4-amino-5-propanoyl-2-(5,5,5-trifluoropentylamino)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-5-propanoyl-2-(5,5,5-trifluoropentylamino)thiophene-3-carbonitrile
PubChem CID103506050
Molecular FormulaC13H16F3N3OS
Molecular Weight319.35 g/mol
Exact Mass319.10
IUPAC Name4-amino-5-propanoyl-2-(5,5,5-trifluoropentylamino)thiophene-3-carbonitrile
SMILESCCC(=O)c1sc(NCCCCC(F)(F)F)c(C#N)c1N
InChIInChI=1S/C13H16F3N3OS/c1-2-9(20)11-10(18)8(7-17)12(21-11)19-6-4-3-5-13(14,15)16/h19H,2-6,18H2,1H3
InChIKeyHGZWAUOITAVNOO-UHFFFAOYSA-N
XLogP3.94
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-cyano-N-methyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carboxamide
CID 103506020
3-amino-4-cyano-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide
CID 103505953
4-amino-2-[3-(dimethylamino)propylamino]-5-propanoylthiophene-3-carbonitrile
CID 103426163
4-amino-5-propanoyl-2-(4-propan-2-yloxybutylamino)thiophene-3-carbonitrile
CID 106017458
1-[3-amino-4-cyclopropyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one
CID 103505948
3-amino-5-(butylamino)-4-cyanothiophene-2-carboxamide
CID 103425232
4-amino-2-(2-piperidin-1-ylethylamino)-5-propanoylthiophene-3-carbonitrile
CID 103508622
3-amino-5-(butylamino)-4-cyano-N-ethylthiophene-2-carboxamide
CID 103425201
3-amino-5-(butylamino)-4-cyano-N-methylthiophene-2-carboxamide
CID 103425215
1-[3-amino-5-(5,5,5-trifluoropentylamino)thiophen-2-yl]propan-1-one
CID 103506034
4-amino-5-propanoyl-2-(pyridin-4-ylmethylamino)thiophene-3-carbonitrile
CID 103426681
methyl 3-amino-4-cyano-5-(4-methylpentylamino)thiophene-2-carboxylate
CID 103507086

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-propanoyl-2-(5,5,5-trifluoropentylamino)thiophene-3-carbonitrile?
The IUPAC name of 4-amino-5-propanoyl-2-(5,5,5-trifluoropentylamino)thiophene-3-carbonitrile (CID 103506050) is 4-amino-5-propanoyl-2-(5,5,5-trifluoropentylamino)thiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-5-propanoyl-2-(5,5,5-trifluoropentylamino)thiophene-3-carbonitrile?
The canonical SMILES for 4-amino-5-propanoyl-2-(5,5,5-trifluoropentylamino)thiophene-3-carbonitrile is CCC(=O)c1sc(NCCCCC(F)(F)F)c(C#N)c1N.
What is the InChIKey of 4-amino-5-propanoyl-2-(5,5,5-trifluoropentylamino)thiophene-3-carbonitrile?
The InChIKey is HGZWAUOITAVNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3OS/c1-2-9(20)11-10(18)8(7-17)12(21-11)19-6-4-3-5-13(14,15)16/h19H,2-6,18H2,1H3.
What are the key properties of 4-amino-5-propanoyl-2-(5,5,5-trifluoropentylamino)thiophene-3-carbonitrile?
4-amino-5-propanoyl-2-(5,5,5-trifluoropentylamino)thiophene-3-carbonitrile has a molecular weight of 319.35 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-propanoyl-2-(5,5,5-trifluoropentylamino)thiophene-3-carbonitrile is sourced from PubChem (CID 103506050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).