methyl 5-acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate

C12H15F3N2O3S — CID 103422816

IUPACmethyl 5-acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(N(C)CCC(F)(F)F)sc(C(C)=O)c1N
InChIInChI=1S/C12H15F3N2O3S/c1-6(18)9-8(16)7(11(19)20-3)10(21-9)17(2)5-4-12(13,14)15/h4-5,16H2,1-3H3
InChIKeyPEIVMNHCAZVORW-UHFFFAOYSA-N
MW324.32 g/mol
LogP2.71
Rot. Bonds5

About methyl 5-acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate

methyl 5-acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate (PubChem CID 103422816) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is methyl 5-acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate
PubChem CID103422816
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC Namemethyl 5-acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(N(C)CCC(F)(F)F)sc(C(C)=O)c1N
InChIInChI=1S/C12H15F3N2O3S/c1-6(18)9-8(16)7(11(19)20-3)10(21-9)17(2)5-4-12(13,14)15/h4-5,16H2,1-3H3
InChIKeyPEIVMNHCAZVORW-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

Methyl 3-amino-4-cyano-5-(piperidin-1-yl)thiophene-2-carboxylate
CID 2819895
Ethyl 5-acetyl-4-methyl-2-[(trifluoroacetyl)amino]thiophene-3-carboxylate
CID 1082937
Methyl 3-amino-4-cyano-5-pyrrolidin-1-ylthiophene-2-carboxylate
CID 2819894
Methyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
CID 103422795
Ethyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
CID 103422815
Methyl 3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
CID 103422821
Methyl 4-amino-5-carbamoyl-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate
CID 103422829
Methyl 3-amino-4-carbamoyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
CID 103422830
Methyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
CID 103422835
Ethyl 4-amino-5-cyano-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate
CID 103422838
Ethyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
CID 103422840
5-Acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxamide
CID 103422841

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate (CID 103422816) is methyl 5-acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate is COC(=O)c1c(N(C)CCC(F)(F)F)sc(C(C)=O)c1N.
What is the InChIKey of methyl 5-acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate?
The InChIKey is PEIVMNHCAZVORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c1-6(18)9-8(16)7(11(19)20-3)10(21-9)17(2)5-4-12(13,14)15/h4-5,16H2,1-3H3.
What are the key properties of methyl 5-acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate?
methyl 5-acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-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 5-acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 103422816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).