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

C11H14F3N3O2S2 — CID 103506039

IUPAC3-amino-4-methylsulfonyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carbonitrile
SMILESCS(=O)(=O)c1c(NCCCCC(F)(F)F)sc(C#N)c1N
InChIInChI=1S/C11H14F3N3O2S2/c1-21(18,19)9-8(16)7(6-15)20-10(9)17-5-3-2-4-11(12,13)14/h17H,2-5,16H2,1H3
InChIKeyYNEYOHQHUXSGGI-UHFFFAOYSA-N
MW341.38 g/mol
LogP2.75
Rot. Bonds6

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

3-amino-4-methylsulfonyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carbonitrile (PubChem CID 103506039) has the molecular formula C11H14F3N3O2S2 and a molecular weight of 341.38 g/mol. Its IUPAC name is 3-amino-4-methylsulfonyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-4-methylsulfonyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carbonitrile
PubChem CID103506039
Molecular FormulaC11H14F3N3O2S2
Molecular Weight341.38 g/mol
Exact Mass341.05
IUPAC Name3-amino-4-methylsulfonyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carbonitrile
SMILESCS(=O)(=O)c1c(NCCCCC(F)(F)F)sc(C#N)c1N
InChIInChI=1S/C11H14F3N3O2S2/c1-21(18,19)9-8(16)7(6-15)20-10(9)17-5-3-2-4-11(12,13)14/h17H,2-5,16H2,1H3
InChIKeyYNEYOHQHUXSGGI-UHFFFAOYSA-N
XLogP2.75
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methylsulfonyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carbonitrile?
The IUPAC name of 3-amino-4-methylsulfonyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carbonitrile (CID 103506039) is 3-amino-4-methylsulfonyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-4-methylsulfonyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carbonitrile?
The canonical SMILES for 3-amino-4-methylsulfonyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carbonitrile is CS(=O)(=O)c1c(NCCCCC(F)(F)F)sc(C#N)c1N.
What is the InChIKey of 3-amino-4-methylsulfonyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carbonitrile?
The InChIKey is YNEYOHQHUXSGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S2/c1-21(18,19)9-8(16)7(6-15)20-10(9)17-5-3-2-4-11(12,13)14/h17H,2-5,16H2,1H3.
What are the key properties of 3-amino-4-methylsulfonyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carbonitrile?
3-amino-4-methylsulfonyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carbonitrile has a molecular weight of 341.38 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methylsulfonyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carbonitrile is sourced from PubChem (CID 103506039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).