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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Related Compounds

4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carbonitrile
CID 103509469
ethyl 4-amino-2-[methyl(propyl)amino]-5-propanoylthiophene-3-carboxylate
CID 103421370
3-amino-4-N-methyl-5-[methyl(2,2,2-trifluoroethyl)amino]thiophene-2,4-dicarboxamide
CID 103509461
1-[3-amino-4-methoxy-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]propan-1-one
CID 103422855
2-O-ethyl 4-O-methyl 3-amino-5-(dimethylamino)thiophene-2,4-dicarboxylate
CID 103420166
methyl 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carboxylate
CID 103420356
methyl 3-amino-5-[ethyl(methyl)amino]-4-(methylcarbamoyl)thiophene-2-carboxylate
CID 103420870
4-O-ethyl 2-O-methyl 3-amino-5-[butyl(methyl)amino]thiophene-2,4-dicarboxylate
CID 103420391
methyl 4-amino-2-[2-(dimethylamino)ethyl-methylamino]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103422230
methyl 4-amino-2-(dimethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103420209
methyl 4-amino-2-(2-methoxyethylamino)-5-propanoylthiophene-3-carboxylate
CID 103423447
methyl 4-amino-5-propanoyl-2-(prop-2-enylamino)thiophene-3-carboxylate
CID 103510086

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).