methyl 4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carboxylate

C12H15F3N2O3S — CID 103509440

IUPACmethyl 4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carboxylate
SMILESCCC(=O)c1sc(N(C)CC(F)(F)F)c(C(=O)OC)c1N
InChIInChI=1S/C12H15F3N2O3S/c1-4-6(18)9-8(16)7(11(19)20-3)10(21-9)17(2)5-12(13,14)15/h4-5,16H2,1-3H3
InChIKeyJRUXCHPQZVRWQB-UHFFFAOYSA-N
MW324.32 g/mol
LogP2.71
Rot. Bonds5

About methyl 4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carboxylate

methyl 4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carboxylate (PubChem CID 103509440) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is methyl 4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carboxylate
PubChem CID103509440
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC Namemethyl 4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carboxylate
SMILESCCC(=O)c1sc(N(C)CC(F)(F)F)c(C(=O)OC)c1N
InChIInChI=1S/C12H15F3N2O3S/c1-4-6(18)9-8(16)7(11(19)20-3)10(21-9)17(2)5-12(13,14)15/h4-5,16H2,1-3H3
InChIKeyJRUXCHPQZVRWQB-UHFFFAOYSA-N
XLogP2.71
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carboxylate (CID 103509440) is methyl 4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carboxylate is CCC(=O)c1sc(N(C)CC(F)(F)F)c(C(=O)OC)c1N.
What is the InChIKey of methyl 4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carboxylate?
The InChIKey is JRUXCHPQZVRWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c1-4-6(18)9-8(16)7(11(19)20-3)10(21-9)17(2)5-12(13,14)15/h4-5,16H2,1-3H3.
What are the key properties of methyl 4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carboxylate?
methyl 4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carboxylate has a molecular weight of 324.32 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carboxylate is sourced from PubChem (CID 103509440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).