3-amino-4-ethylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile

C11H14F3N3O2S2 — CID 103422808

IUPAC3-amino-4-ethylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile
SMILESCCS(=O)(=O)c1c(N(C)CCC(F)(F)F)sc(C#N)c1N
InChIInChI=1S/C11H14F3N3O2S2/c1-3-21(18,19)9-8(16)7(6-15)20-10(9)17(2)5-4-11(12,13)14/h3-5,16H2,1-2H3
InChIKeyXYZXQFUDZSJAMW-UHFFFAOYSA-N
MW341.38 g/mol
LogP2.38
Rot. Bonds5

About 3-amino-4-ethylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile

3-amino-4-ethylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile (PubChem CID 103422808) has the molecular formula C11H14F3N3O2S2 and a molecular weight of 341.38 g/mol. Its IUPAC name is 3-amino-4-ethylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-4-ethylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile
PubChem CID103422808
Molecular FormulaC11H14F3N3O2S2
Molecular Weight341.38 g/mol
Exact Mass341.05
IUPAC Name3-amino-4-ethylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile
SMILESCCS(=O)(=O)c1c(N(C)CCC(F)(F)F)sc(C#N)c1N
InChIInChI=1S/C11H14F3N3O2S2/c1-3-21(18,19)9-8(16)7(6-15)20-10(9)17(2)5-4-11(12,13)14/h3-5,16H2,1-2H3
InChIKeyXYZXQFUDZSJAMW-UHFFFAOYSA-N
XLogP2.38
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-Amino-4-methylsulfanyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile
CID 103421854
3-Amino-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2,4-dicarbonitrile
CID 103422817
3-Amino-4-methylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile
CID 103422834
3-Amino-4-methylsulfanyl-5-[3-(trifluoromethyl)piperidin-1-yl]thiophene-2-carbonitrile
CID 103422868
3-Amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2-carbonitrile
CID 103422890
3-Amino-4-methylsulfanyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile
CID 103425769
3-Amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile
CID 103425770
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

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-ethylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile?
The IUPAC name of 3-amino-4-ethylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile (CID 103422808) is 3-amino-4-ethylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-4-ethylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile?
The canonical SMILES for 3-amino-4-ethylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile is CCS(=O)(=O)c1c(N(C)CCC(F)(F)F)sc(C#N)c1N.
What is the InChIKey of 3-amino-4-ethylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile?
The InChIKey is XYZXQFUDZSJAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S2/c1-3-21(18,19)9-8(16)7(6-15)20-10(9)17(2)5-4-11(12,13)14/h3-5,16H2,1-2H3.
What are the key properties of 3-amino-4-ethylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile?
3-amino-4-ethylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile has a molecular weight of 341.38 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-ethylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile is sourced from PubChem (CID 103422808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).