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

C11H12F3N3OS — CID 103422839

IUPAC5-acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carbonitrile
SMILESCC(=O)c1sc(N(C)CCC(F)(F)F)c(C#N)c1N
InChIInChI=1S/C11H12F3N3OS/c1-6(18)9-8(16)7(5-15)10(19-9)17(2)4-3-11(12,13)14/h3-4,16H2,1-2H3
InChIKeyCEBTWFKNVKXJBG-UHFFFAOYSA-N
MW291.30 g/mol
LogP2.79
Rot. Bonds4

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

5-acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carbonitrile (PubChem CID 103422839) has the molecular formula C11H12F3N3OS and a molecular weight of 291.30 g/mol. Its IUPAC name is 5-acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carbonitrile
PubChem CID103422839
Molecular FormulaC11H12F3N3OS
Molecular Weight291.30 g/mol
Exact Mass291.07
IUPAC Name5-acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carbonitrile
SMILESCC(=O)c1sc(N(C)CCC(F)(F)F)c(C#N)c1N
InChIInChI=1S/C11H12F3N3OS/c1-6(18)9-8(16)7(5-15)10(19-9)17(2)4-3-11(12,13)14/h3-4,16H2,1-2H3
InChIKeyCEBTWFKNVKXJBG-UHFFFAOYSA-N
XLogP2.79
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Amino-5-(cyclopropylcarbonyl)-2-(prop-2-en-1-ylamino)thiophene-3-carbonitrile
CID 658011
5-Acetyl-4-amino-2-(isopropylamino)thiophene-3-carbonitrile
CID 42647778
2-(Allylamino)-4-amino-5-(2,2-dimethylpropanoyl)-3-thiophenecarbonitrile
CID 2216908
4-Amino-5-but-3-enoyl-2-(methylamino)thiophene-3-carbonitrile
CID 721976
5-Acetyl-4-amino-2-(ethylamino)thiophene-3-carbonitrile
CID 911669
4-amino-5-[(Z)-3-amino-2-cyanobut-2-enoyl]-2-morpholin-4-ylthiophene-3-carbonitrile
CID 164666746
4-Acetyl-5-(dimethylamino)thiophene-2,3-dicarbonitrile
CID 176429275
5-Acetyl-4-amino-2-[(2,5-difluorophenyl)methylamino]thiophene-3-carbonitrile
CID 103417622
3-Amino-4-cyano-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carboxamide
CID 103418147
5-Acetyl-4-amino-2-[(4-fluorophenyl)methyl-methylamino]thiophene-3-carbonitrile
CID 103418150
3-Amino-4-cyano-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2-carboxamide
CID 103420730
5-Acetyl-4-amino-2-[(3-fluorophenyl)methyl-methylamino]thiophene-3-carbonitrile
CID 103420733

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carbonitrile?
The IUPAC name of 5-acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carbonitrile (CID 103422839) is 5-acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carbonitrile.
What is the SMILES notation for 5-acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carbonitrile?
The canonical SMILES for 5-acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carbonitrile is CC(=O)c1sc(N(C)CCC(F)(F)F)c(C#N)c1N.
What is the InChIKey of 5-acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carbonitrile?
The InChIKey is CEBTWFKNVKXJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3OS/c1-6(18)9-8(16)7(5-15)10(19-9)17(2)4-3-11(12,13)14/h3-4,16H2,1-2H3.
What are the key properties of 5-acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carbonitrile?
5-acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carbonitrile has a molecular weight of 291.30 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carbonitrile is sourced from PubChem (CID 103422839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).