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

C13H16F3N3OS — CID 103422858

IUPAC4-amino-5-(2-methylpropanoyl)-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carbonitrile
SMILESCC(C)C(=O)c1sc(N(C)CCC(F)(F)F)c(C#N)c1N
InChIInChI=1S/C13H16F3N3OS/c1-7(2)10(20)11-9(18)8(6-17)12(21-11)19(3)5-4-13(14,15)16/h7H,4-5,18H2,1-3H3
InChIKeyWLLQUOJGWFVYAG-UHFFFAOYSA-N
MW319.35 g/mol
LogP3.43
Rot. Bonds5

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

4-amino-5-(2-methylpropanoyl)-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carbonitrile (PubChem CID 103422858) has the molecular formula C13H16F3N3OS and a molecular weight of 319.35 g/mol. Its IUPAC name is 4-amino-5-(2-methylpropanoyl)-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-5-(2-methylpropanoyl)-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carbonitrile
PubChem CID103422858
Molecular FormulaC13H16F3N3OS
Molecular Weight319.35 g/mol
Exact Mass319.10
IUPAC Name4-amino-5-(2-methylpropanoyl)-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carbonitrile
SMILESCC(C)C(=O)c1sc(N(C)CCC(F)(F)F)c(C#N)c1N
InChIInChI=1S/C13H16F3N3OS/c1-7(2)10(20)11-9(18)8(6-17)12(21-11)19(3)5-4-13(14,15)16/h7H,4-5,18H2,1-3H3
InChIKeyWLLQUOJGWFVYAG-UHFFFAOYSA-N
XLogP3.43
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.43
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
5-Acetyl-4-amino-2-[(2,5-difluorophenyl)methylamino]thiophene-3-carbonitrile
CID 103417622
5-Acetyl-4-amino-2-[(4-fluorophenyl)methyl-methylamino]thiophene-3-carbonitrile
CID 103418150
5-Acetyl-4-amino-2-[(3-fluorophenyl)methyl-methylamino]thiophene-3-carbonitrile
CID 103420733
4-Amino-5-(cyclopropanecarbonyl)-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carbonitrile
CID 103422796
4-Amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carbonitrile
CID 103422797
4-Amino-5-cyano-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxamide
CID 103422798

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-methylpropanoyl)-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carbonitrile?
The IUPAC name of 4-amino-5-(2-methylpropanoyl)-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carbonitrile (CID 103422858) is 4-amino-5-(2-methylpropanoyl)-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-5-(2-methylpropanoyl)-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carbonitrile?
The canonical SMILES for 4-amino-5-(2-methylpropanoyl)-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carbonitrile is CC(C)C(=O)c1sc(N(C)CCC(F)(F)F)c(C#N)c1N.
What is the InChIKey of 4-amino-5-(2-methylpropanoyl)-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carbonitrile?
The InChIKey is WLLQUOJGWFVYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3OS/c1-7(2)10(20)11-9(18)8(6-17)12(21-11)19(3)5-4-13(14,15)16/h7H,4-5,18H2,1-3H3.
What are the key properties of 4-amino-5-(2-methylpropanoyl)-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carbonitrile?
4-amino-5-(2-methylpropanoyl)-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carbonitrile has a molecular weight of 319.35 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2-methylpropanoyl)-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carbonitrile is sourced from PubChem (CID 103422858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).