methyl 3-(4-fluorophenyl)-3-[[3-(thiophen-2-ylmethoxy)benzoyl]amino]propanoate

C22H20FNO4S — CID 55995692

IUPACmethyl 3-(4-fluorophenyl)-3-[[3-(thiophen-2-ylmethoxy)benzoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1cccc(OCc2cccs2)c1)c1ccc(F)cc1
InChIInChI=1S/C22H20FNO4S/c1-27-21(25)13-20(15-7-9-17(23)10-8-15)24-22(26)16-4-2-5-18(12-16)28-14-19-6-3-11-29-19/h2-12,20H,13-14H2,1H3,(H,24,26)
InChIKeyIYKQTFSTVQBDEV-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.50
Rot. Bonds8

About methyl 3-(4-fluorophenyl)-3-[[3-(thiophen-2-ylmethoxy)benzoyl]amino]propanoate

methyl 3-(4-fluorophenyl)-3-[[3-(thiophen-2-ylmethoxy)benzoyl]amino]propanoate (PubChem CID 55995692) has the molecular formula C22H20FNO4S and a molecular weight of 413.47 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-3-[[3-(thiophen-2-ylmethoxy)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-3-[[3-(thiophen-2-ylmethoxy)benzoyl]amino]propanoate
PubChem CID55995692
Molecular FormulaC22H20FNO4S
Molecular Weight413.47 g/mol
Exact Mass413.11
IUPAC Namemethyl 3-(4-fluorophenyl)-3-[[3-(thiophen-2-ylmethoxy)benzoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1cccc(OCc2cccs2)c1)c1ccc(F)cc1
InChIInChI=1S/C22H20FNO4S/c1-27-21(25)13-20(15-7-9-17(23)10-8-15)24-22(26)16-4-2-5-18(12-16)28-14-19-6-3-11-29-19/h2-12,20H,13-14H2,1H3,(H,24,26)
InChIKeyIYKQTFSTVQBDEV-UHFFFAOYSA-N
XLogP4.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-3-[[3-(thiophen-2-ylmethoxy)benzoyl]amino]propanoate?
The IUPAC name of methyl 3-(4-fluorophenyl)-3-[[3-(thiophen-2-ylmethoxy)benzoyl]amino]propanoate (CID 55995692) is methyl 3-(4-fluorophenyl)-3-[[3-(thiophen-2-ylmethoxy)benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-3-[[3-(thiophen-2-ylmethoxy)benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-3-[[3-(thiophen-2-ylmethoxy)benzoyl]amino]propanoate is COC(=O)CC(NC(=O)c1cccc(OCc2cccs2)c1)c1ccc(F)cc1.
What is the InChIKey of methyl 3-(4-fluorophenyl)-3-[[3-(thiophen-2-ylmethoxy)benzoyl]amino]propanoate?
The InChIKey is IYKQTFSTVQBDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO4S/c1-27-21(25)13-20(15-7-9-17(23)10-8-15)24-22(26)16-4-2-5-18(12-16)28-14-19-6-3-11-29-19/h2-12,20H,13-14H2,1H3,(H,24,26).
What are the key properties of methyl 3-(4-fluorophenyl)-3-[[3-(thiophen-2-ylmethoxy)benzoyl]amino]propanoate?
methyl 3-(4-fluorophenyl)-3-[[3-(thiophen-2-ylmethoxy)benzoyl]amino]propanoate has a molecular weight of 413.47 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-3-[[3-(thiophen-2-ylmethoxy)benzoyl]amino]propanoate is sourced from PubChem (CID 55995692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).