methyl 3-amino-4-methyl-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate

C14H12F3NO2S — CID 63399047

IUPACmethyl 3-amino-4-methyl-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2C(F)(F)F)c(C)c1N
InChIInChI=1S/C14H12F3NO2S/c1-7-10(18)12(13(19)20-2)21-11(7)8-5-3-4-6-9(8)14(15,16)17/h3-6H,18H2,1-2H3
InChIKeyJEHKGPUMZDPIAT-UHFFFAOYSA-N
MW315.32 g/mol
LogP4.11
Rot. Bonds2

About methyl 3-amino-4-methyl-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate

methyl 3-amino-4-methyl-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate (PubChem CID 63399047) has the molecular formula C14H12F3NO2S and a molecular weight of 315.32 g/mol. Its IUPAC name is methyl 3-amino-4-methyl-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-methyl-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate
PubChem CID63399047
Molecular FormulaC14H12F3NO2S
Molecular Weight315.32 g/mol
Exact Mass315.05
IUPAC Namemethyl 3-amino-4-methyl-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2C(F)(F)F)c(C)c1N
InChIInChI=1S/C14H12F3NO2S/c1-7-10(18)12(13(19)20-2)21-11(7)8-5-3-4-6-9(8)14(15,16)17/h3-6H,18H2,1-2H3
InChIKeyJEHKGPUMZDPIAT-UHFFFAOYSA-N
XLogP4.11
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-methyl-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-methyl-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate (CID 63399047) is methyl 3-amino-4-methyl-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-methyl-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-methyl-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate is COC(=O)c1sc(-c2ccccc2C(F)(F)F)c(C)c1N.
What is the InChIKey of methyl 3-amino-4-methyl-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate?
The InChIKey is JEHKGPUMZDPIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2S/c1-7-10(18)12(13(19)20-2)21-11(7)8-5-3-4-6-9(8)14(15,16)17/h3-6H,18H2,1-2H3.
What are the key properties of methyl 3-amino-4-methyl-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate?
methyl 3-amino-4-methyl-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate has a molecular weight of 315.32 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-methyl-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 63399047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).