3-amino-4-cyano-N-methyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxamide

C11H13F3N4OS — CID 103422818

IUPAC3-amino-4-cyano-N-methyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxamide
SMILESCNC(=O)c1sc(N(C)CCC(F)(F)F)c(C#N)c1N
InChIInChI=1S/C11H13F3N4OS/c1-17-9(19)8-7(16)6(5-15)10(20-8)18(2)4-3-11(12,13)14/h3-4,16H2,1-2H3,(H,17,19)
InChIKeyPIUMIESQGLEPNU-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.95
Rot. Bonds4

About 3-amino-4-cyano-N-methyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxamide

3-amino-4-cyano-N-methyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxamide (PubChem CID 103422818) has the molecular formula C11H13F3N4OS and a molecular weight of 306.31 g/mol. Its IUPAC name is 3-amino-4-cyano-N-methyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-cyano-N-methyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxamide
PubChem CID103422818
Molecular FormulaC11H13F3N4OS
Molecular Weight306.31 g/mol
Exact Mass306.08
IUPAC Name3-amino-4-cyano-N-methyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxamide
SMILESCNC(=O)c1sc(N(C)CCC(F)(F)F)c(C#N)c1N
InChIInChI=1S/C11H13F3N4OS/c1-17-9(19)8-7(16)6(5-15)10(20-8)18(2)4-3-11(12,13)14/h3-4,16H2,1-2H3,(H,17,19)
InChIKeyPIUMIESQGLEPNU-UHFFFAOYSA-N
XLogP1.95
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-cyano-N-methyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxamide?
The IUPAC name of 3-amino-4-cyano-N-methyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxamide (CID 103422818) is 3-amino-4-cyano-N-methyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-cyano-N-methyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-cyano-N-methyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxamide is CNC(=O)c1sc(N(C)CCC(F)(F)F)c(C#N)c1N.
What is the InChIKey of 3-amino-4-cyano-N-methyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxamide?
The InChIKey is PIUMIESQGLEPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4OS/c1-17-9(19)8-7(16)6(5-15)10(20-8)18(2)4-3-11(12,13)14/h3-4,16H2,1-2H3,(H,17,19).
What are the key properties of 3-amino-4-cyano-N-methyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxamide?
3-amino-4-cyano-N-methyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxamide has a molecular weight of 306.31 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-cyano-N-methyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxamide is sourced from PubChem (CID 103422818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).