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

C8H8F3N3O2S2 — CID 103425827

IUPAC3-amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile
SMILESCS(=O)(=O)c1c(NCC(F)(F)F)sc(C#N)c1N
InChIInChI=1S/C8H8F3N3O2S2/c1-18(15,16)6-5(13)4(2-12)17-7(6)14-3-8(9,10)11/h14H,3,13H2,1H3
InChIKeyYGGHPQCSMCTWKP-UHFFFAOYSA-N
MW299.30 g/mol
LogP1.58
Rot. Bonds3

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

3-amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile (PubChem CID 103425827) has the molecular formula C8H8F3N3O2S2 and a molecular weight of 299.30 g/mol. Its IUPAC name is 3-amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile
PubChem CID103425827
Molecular FormulaC8H8F3N3O2S2
Molecular Weight299.30 g/mol
Exact Mass299.00
IUPAC Name3-amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile
SMILESCS(=O)(=O)c1c(NCC(F)(F)F)sc(C#N)c1N
InChIInChI=1S/C8H8F3N3O2S2/c1-18(15,16)6-5(13)4(2-12)17-7(6)14-3-8(9,10)11/h14H,3,13H2,1H3
InChIKeyYGGHPQCSMCTWKP-UHFFFAOYSA-N
XLogP1.58
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 51.58
H-Bond Donors ≤ 52
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-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-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile
CID 103425770
3-Amino-5-(2,2,2-trifluoroethylamino)thiophene-2,4-dicarbonitrile
CID 103425787
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-5-(4,4,4-trifluorobutylamino)thiophene-2,4-dicarbonitrile
CID 103505959
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

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile?
The IUPAC name of 3-amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile (CID 103425827) is 3-amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile?
The canonical SMILES for 3-amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile is CS(=O)(=O)c1c(NCC(F)(F)F)sc(C#N)c1N.
What is the InChIKey of 3-amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile?
The InChIKey is YGGHPQCSMCTWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O2S2/c1-18(15,16)6-5(13)4(2-12)17-7(6)14-3-8(9,10)11/h14H,3,13H2,1H3.
What are the key properties of 3-amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile?
3-amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile has a molecular weight of 299.30 g/mol, XLogP of 1.58, 3 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-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile is sourced from PubChem (CID 103425827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).