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

C13H10F3NO2S — CID 2775320

IUPACmethyl 3-amino-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1N
InChIInChI=1S/C13H10F3NO2S/c1-19-12(18)10-9(17)8(7-5-3-2-4-6-7)11(20-10)13(14,15)16/h2-6H,17H2,1H3
InChIKeyFYUVISRLFPIWPP-UHFFFAOYSA-N
MW301.29 g/mol
LogP3.80
Rot. Bonds2

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

methyl 3-amino-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate (PubChem CID 2775320) has the molecular formula C13H10F3NO2S and a molecular weight of 301.29 g/mol. Its IUPAC name is methyl 3-amino-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
PubChem CID2775320
Molecular FormulaC13H10F3NO2S
Molecular Weight301.29 g/mol
Exact Mass301.04
IUPAC Namemethyl 3-amino-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1N
InChIInChI=1S/C13H10F3NO2S/c1-19-12(18)10-9(17)8(7-5-3-2-4-6-7)11(20-10)13(14,15)16/h2-6H,17H2,1H3
InChIKeyFYUVISRLFPIWPP-UHFFFAOYSA-N
XLogP3.80
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 53.80
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-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate (CID 2775320) is methyl 3-amino-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate is COC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1N.
What is the InChIKey of methyl 3-amino-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate?
The InChIKey is FYUVISRLFPIWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2S/c1-19-12(18)10-9(17)8(7-5-3-2-4-6-7)11(20-10)13(14,15)16/h2-6H,17H2,1H3.
What are the key properties of methyl 3-amino-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate?
methyl 3-amino-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate has a molecular weight of 301.29 g/mol, XLogP of 3.80, 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-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate is sourced from PubChem (CID 2775320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).