3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile

C9H10F3N3O2S2 — CID 103425770

IUPAC3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile
SMILESCCS(=O)(=O)c1c(NCC(F)(F)F)sc(C#N)c1N
InChIInChI=1S/C9H10F3N3O2S2/c1-2-19(16,17)7-6(14)5(3-13)18-8(7)15-4-9(10,11)12/h15H,2,4,14H2,1H3
InChIKeyHKEYBACGIRNYIM-UHFFFAOYSA-N
MW313.33 g/mol
LogP1.97
Rot. Bonds4

About 3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile

3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile (PubChem CID 103425770) has the molecular formula C9H10F3N3O2S2 and a molecular weight of 313.33 g/mol. Its IUPAC name is 3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile
PubChem CID103425770
Molecular FormulaC9H10F3N3O2S2
Molecular Weight313.33 g/mol
Exact Mass313.02
IUPAC Name3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile
SMILESCCS(=O)(=O)c1c(NCC(F)(F)F)sc(C#N)c1N
InChIInChI=1S/C9H10F3N3O2S2/c1-2-19(16,17)7-6(14)5(3-13)18-8(7)15-4-9(10,11)12/h15H,2,4,14H2,1H3
InChIKeyHKEYBACGIRNYIM-UHFFFAOYSA-N
XLogP1.97
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-Amino-4-ethylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile
CID 103422808
3-Amino-4-methylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile
CID 103422834
3-Amino-4-methylsulfanyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile
CID 103425769
3-Amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile
CID 103425827
3-Amino-5-(2,2-difluoroethylamino)-4-methylsulfonylthiophene-2-carbonitrile
CID 103505744
3-Amino-5-(2,2-difluoroethylamino)-4-methylsulfanylthiophene-2-carbonitrile
CID 103505785
3-Amino-5-(2,2-difluoroethylamino)-4-ethylsulfonylthiophene-2-carbonitrile
CID 103505786
3-Amino-4-methylsulfonyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile
CID 103505984
3-Amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile
CID 103506007
3-Amino-4-ethylsulfonyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile
CID 103506008
3-Amino-4-methylsulfonyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carbonitrile
CID 103506039
3-Amino-4-methylsulfanyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carbonitrile
CID 103506051

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile?
The IUPAC name of 3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile (CID 103425770) is 3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile?
The canonical SMILES for 3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile is CCS(=O)(=O)c1c(NCC(F)(F)F)sc(C#N)c1N.
What is the InChIKey of 3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile?
The InChIKey is HKEYBACGIRNYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2S2/c1-2-19(16,17)7-6(14)5(3-13)18-8(7)15-4-9(10,11)12/h15H,2,4,14H2,1H3.
What are the key properties of 3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile?
3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile has a molecular weight of 313.33 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile is sourced from PubChem (CID 103425770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).