methyl 3-thiophen-2-yl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate

C16H14F3NO3S — CID 20554981

IUPACmethyl 3-thiophen-2-yl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCOC(=O)C(Cc1cccs1)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H14F3NO3S/c1-23-15(22)13(9-12-6-3-7-24-12)20-14(21)10-4-2-5-11(8-10)16(17,18)19/h2-8,13H,9H2,1H3,(H,20,21)
InChIKeyATVAHKQQELEWJK-UHFFFAOYSA-N
MW357.35 g/mol
LogP3.28
Rot. Bonds5

About methyl 3-thiophen-2-yl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate

methyl 3-thiophen-2-yl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate (PubChem CID 20554981) has the molecular formula C16H14F3NO3S and a molecular weight of 357.35 g/mol. Its IUPAC name is methyl 3-thiophen-2-yl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-thiophen-2-yl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate
PubChem CID20554981
Molecular FormulaC16H14F3NO3S
Molecular Weight357.35 g/mol
Exact Mass357.06
IUPAC Namemethyl 3-thiophen-2-yl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCOC(=O)C(Cc1cccs1)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H14F3NO3S/c1-23-15(22)13(9-12-6-3-7-24-12)20-14(21)10-4-2-5-11(8-10)16(17,18)19/h2-8,13H,9H2,1H3,(H,20,21)
InChIKeyATVAHKQQELEWJK-UHFFFAOYSA-N
XLogP3.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-thiophen-2-yl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The IUPAC name of methyl 3-thiophen-2-yl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate (CID 20554981) is methyl 3-thiophen-2-yl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-thiophen-2-yl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-thiophen-2-yl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate is COC(=O)C(Cc1cccs1)NC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-thiophen-2-yl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The InChIKey is ATVAHKQQELEWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3S/c1-23-15(22)13(9-12-6-3-7-24-12)20-14(21)10-4-2-5-11(8-10)16(17,18)19/h2-8,13H,9H2,1H3,(H,20,21).
What are the key properties of methyl 3-thiophen-2-yl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
methyl 3-thiophen-2-yl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate has a molecular weight of 357.35 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-thiophen-2-yl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 20554981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).