4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carboxamide

C12H16F3N3O2S — CID 103422820

IUPAC4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carboxamide
SMILESCCC(=O)c1sc(N(C)CCC(F)(F)F)c(C(N)=O)c1N
InChIInChI=1S/C12H16F3N3O2S/c1-3-6(19)9-8(16)7(10(17)20)11(21-9)18(2)5-4-12(13,14)15/h3-5,16H2,1-2H3,(H2,17,20)
InChIKeyNLQNUHIDYOEVEO-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.41
Rot. Bonds6

About 4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carboxamide

4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carboxamide (PubChem CID 103422820) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carboxamide.

Molecular Properties

Compound Name4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carboxamide
PubChem CID103422820
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Name4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carboxamide
SMILESCCC(=O)c1sc(N(C)CCC(F)(F)F)c(C(N)=O)c1N
InChIInChI=1S/C12H16F3N3O2S/c1-3-6(19)9-8(16)7(10(17)20)11(21-9)18(2)5-4-12(13,14)15/h3-5,16H2,1-2H3,(H2,17,20)
InChIKeyNLQNUHIDYOEVEO-UHFFFAOYSA-N
XLogP2.41
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carboxamide?
The IUPAC name of 4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carboxamide (CID 103422820) is 4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carboxamide.
What is the SMILES notation for 4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carboxamide?
The canonical SMILES for 4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carboxamide is CCC(=O)c1sc(N(C)CCC(F)(F)F)c(C(N)=O)c1N.
What is the InChIKey of 4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carboxamide?
The InChIKey is NLQNUHIDYOEVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c1-3-6(19)9-8(16)7(10(17)20)11(21-9)18(2)5-4-12(13,14)15/h3-5,16H2,1-2H3,(H2,17,20).
What are the key properties of 4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carboxamide?
4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carboxamide has a molecular weight of 323.34 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carboxamide is sourced from PubChem (CID 103422820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).