3-amino-5-(2,2-difluoroethylamino)-4-methylsulfonylthiophene-2-carbonitrile

C8H9F2N3O2S2 — CID 103505744

IUPAC3-amino-5-(2,2-difluoroethylamino)-4-methylsulfonylthiophene-2-carbonitrile
SMILESCS(=O)(=O)c1c(NCC(F)F)sc(C#N)c1N
InChIInChI=1S/C8H9F2N3O2S2/c1-17(14,15)7-6(12)4(2-11)16-8(7)13-3-5(9)10/h5,13H,3,12H2,1H3
InChIKeyRDDZHUGWCLZQCQ-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.28
Rot. Bonds4

About 3-amino-5-(2,2-difluoroethylamino)-4-methylsulfonylthiophene-2-carbonitrile

3-amino-5-(2,2-difluoroethylamino)-4-methylsulfonylthiophene-2-carbonitrile (PubChem CID 103505744) has the molecular formula C8H9F2N3O2S2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-amino-5-(2,2-difluoroethylamino)-4-methylsulfonylthiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(2,2-difluoroethylamino)-4-methylsulfonylthiophene-2-carbonitrile
PubChem CID103505744
Molecular FormulaC8H9F2N3O2S2
Molecular Weight281.31 g/mol
Exact Mass281.01
IUPAC Name3-amino-5-(2,2-difluoroethylamino)-4-methylsulfonylthiophene-2-carbonitrile
SMILESCS(=O)(=O)c1c(NCC(F)F)sc(C#N)c1N
InChIInChI=1S/C8H9F2N3O2S2/c1-17(14,15)7-6(12)4(2-11)16-8(7)13-3-5(9)10/h5,13H,3,12H2,1H3
InChIKeyRDDZHUGWCLZQCQ-UHFFFAOYSA-N
XLogP1.28
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2,2-difluoroethylamino)-4-methylsulfonylthiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-(2,2-difluoroethylamino)-4-methylsulfonylthiophene-2-carbonitrile (CID 103505744) is 3-amino-5-(2,2-difluoroethylamino)-4-methylsulfonylthiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-(2,2-difluoroethylamino)-4-methylsulfonylthiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-(2,2-difluoroethylamino)-4-methylsulfonylthiophene-2-carbonitrile is CS(=O)(=O)c1c(NCC(F)F)sc(C#N)c1N.
What is the InChIKey of 3-amino-5-(2,2-difluoroethylamino)-4-methylsulfonylthiophene-2-carbonitrile?
The InChIKey is RDDZHUGWCLZQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N3O2S2/c1-17(14,15)7-6(12)4(2-11)16-8(7)13-3-5(9)10/h5,13H,3,12H2,1H3.
What are the key properties of 3-amino-5-(2,2-difluoroethylamino)-4-methylsulfonylthiophene-2-carbonitrile?
3-amino-5-(2,2-difluoroethylamino)-4-methylsulfonylthiophene-2-carbonitrile has a molecular weight of 281.31 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2,2-difluoroethylamino)-4-methylsulfonylthiophene-2-carbonitrile is sourced from PubChem (CID 103505744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).