methyl 2-[3-amino-4-phenyl-5-(trifluoromethyl)thiophen-2-yl]acetate

C14H12F3NO2S — CID 20699699

IUPACmethyl 2-[3-amino-4-phenyl-5-(trifluoromethyl)thiophen-2-yl]acetate
SMILESCOC(=O)Cc1sc(C(F)(F)F)c(-c2ccccc2)c1N
InChIInChI=1S/C14H12F3NO2S/c1-20-10(19)7-9-12(18)11(8-5-3-2-4-6-8)13(21-9)14(15,16)17/h2-6H,7,18H2,1H3
InChIKeyCNIQNMXVTQDUGS-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.73
Rot. Bonds3

About methyl 2-[3-amino-4-phenyl-5-(trifluoromethyl)thiophen-2-yl]acetate

methyl 2-[3-amino-4-phenyl-5-(trifluoromethyl)thiophen-2-yl]acetate (PubChem CID 20699699) has the molecular formula C14H12F3NO2S and a molecular weight of 315.32 g/mol. Its IUPAC name is methyl 2-[3-amino-4-phenyl-5-(trifluoromethyl)thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-amino-4-phenyl-5-(trifluoromethyl)thiophen-2-yl]acetate
PubChem CID20699699
Molecular FormulaC14H12F3NO2S
Molecular Weight315.32 g/mol
Exact Mass315.05
IUPAC Namemethyl 2-[3-amino-4-phenyl-5-(trifluoromethyl)thiophen-2-yl]acetate
SMILESCOC(=O)Cc1sc(C(F)(F)F)c(-c2ccccc2)c1N
InChIInChI=1S/C14H12F3NO2S/c1-20-10(19)7-9-12(18)11(8-5-3-2-4-6-8)13(21-9)14(15,16)17/h2-6H,7,18H2,1H3
InChIKeyCNIQNMXVTQDUGS-UHFFFAOYSA-N
XLogP3.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-amino-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
CID 2775320
3-amino-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylic Acid
CID 2740235
3-Amino-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
CID 7171200
Methyl 3-amino-5-(3,4-difluorophenyl)-4-propan-2-ylthiophene-2-carboxylate
CID 63398667
Methyl 3-amino-5-(2,3-difluorophenyl)-4-propan-2-ylthiophene-2-carboxylate
CID 63398669
Methyl 3-amino-5-(2,4-difluorophenyl)-4-propan-2-ylthiophene-2-carboxylate
CID 63398794
Methyl 3-amino-5-(2,6-difluorophenyl)-4-propan-2-ylthiophene-2-carboxylate
CID 63399007
Methyl 3-amino-4-methyl-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate
CID 63399047
Methyl 3-amino-5-(2,5-difluorophenyl)-4-propan-2-ylthiophene-2-carboxylate
CID 63399096
Methyl 3-amino-4-(4-fluorophenyl)-5-methylthiophene-2-carboxylate
CID 83971387
Methyl 3-amino-4-(2,5-difluorophenyl)-5-methylthiophene-2-carboxylate
CID 83971409
Methyl 3-amino-4-(3,4-difluorophenyl)-5-methylthiophene-2-carboxylate
CID 83971410

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-amino-4-phenyl-5-(trifluoromethyl)thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[3-amino-4-phenyl-5-(trifluoromethyl)thiophen-2-yl]acetate (CID 20699699) is methyl 2-[3-amino-4-phenyl-5-(trifluoromethyl)thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[3-amino-4-phenyl-5-(trifluoromethyl)thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[3-amino-4-phenyl-5-(trifluoromethyl)thiophen-2-yl]acetate is COC(=O)Cc1sc(C(F)(F)F)c(-c2ccccc2)c1N.
What is the InChIKey of methyl 2-[3-amino-4-phenyl-5-(trifluoromethyl)thiophen-2-yl]acetate?
The InChIKey is CNIQNMXVTQDUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2S/c1-20-10(19)7-9-12(18)11(8-5-3-2-4-6-8)13(21-9)14(15,16)17/h2-6H,7,18H2,1H3.
What are the key properties of methyl 2-[3-amino-4-phenyl-5-(trifluoromethyl)thiophen-2-yl]acetate?
methyl 2-[3-amino-4-phenyl-5-(trifluoromethyl)thiophen-2-yl]acetate has a molecular weight of 315.32 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-amino-4-phenyl-5-(trifluoromethyl)thiophen-2-yl]acetate is sourced from PubChem (CID 20699699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).