2-[3-[(2-thiophen-2-ylpropanoylamino)methyl]phenoxy]acetic acid

C16H17NO4S — CID 119246577

IUPAC2-[3-[(2-thiophen-2-ylpropanoylamino)methyl]phenoxy]acetic acid
SMILESCC(C(=O)NCc1cccc(OCC(=O)O)c1)c1cccs1
InChIInChI=1S/C16H17NO4S/c1-11(14-6-3-7-22-14)16(20)17-9-12-4-2-5-13(8-12)21-10-15(18)19/h2-8,11H,9-10H2,1H3,(H,17,20)(H,18,19)
InChIKeyNSGYGVLZLQTGIG-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.63
Rot. Bonds7

About 2-[3-[(2-thiophen-2-ylpropanoylamino)methyl]phenoxy]acetic acid

2-[3-[(2-thiophen-2-ylpropanoylamino)methyl]phenoxy]acetic acid (PubChem CID 119246577) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-[3-[(2-thiophen-2-ylpropanoylamino)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(2-thiophen-2-ylpropanoylamino)methyl]phenoxy]acetic acid
PubChem CID119246577
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name2-[3-[(2-thiophen-2-ylpropanoylamino)methyl]phenoxy]acetic acid
SMILESCC(C(=O)NCc1cccc(OCC(=O)O)c1)c1cccs1
InChIInChI=1S/C16H17NO4S/c1-11(14-6-3-7-22-14)16(20)17-9-12-4-2-5-13(8-12)21-10-15(18)19/h2-8,11H,9-10H2,1H3,(H,17,20)(H,18,19)
InChIKeyNSGYGVLZLQTGIG-UHFFFAOYSA-N
XLogP2.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(2-acetamidopropanoylamino)methyl]phenoxy]acetic acid
CID 119246914
2-[3-[(2-pyrazol-1-ylpropanoylamino)methyl]phenoxy]acetic acid
CID 119246406
2-[3-[(2-methylpropylamino)methyl]phenoxy]acetic acid
CID 102535865
2-[3-[[(2-propan-2-ylsulfonylacetyl)amino]methyl]phenoxy]acetic acid
CID 119246757
2-[3-[[2-[(2-cyclohexylacetyl)amino]propanoylamino]methyl]phenoxy]acetic acid
CID 119246413
2-[3-[[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]methyl]phenoxy]acetic acid
CID 119246396
2-[3-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]phenoxy]acetic acid
CID 119246779
N-[1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46682489
4-[(3-ethoxyphenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496650
(2R)-N-[(3-ethoxyphenyl)methyl]-2-phenoxypropanamide
CID 94184628
2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]phenoxy]acetic acid
CID 119246780
2-[3-[(spiro[2.2]pentane-2-carbonylamino)methyl]phenoxy]acetic acid
CID 122107946

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-thiophen-2-ylpropanoylamino)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(2-thiophen-2-ylpropanoylamino)methyl]phenoxy]acetic acid (CID 119246577) is 2-[3-[(2-thiophen-2-ylpropanoylamino)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(2-thiophen-2-ylpropanoylamino)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(2-thiophen-2-ylpropanoylamino)methyl]phenoxy]acetic acid is CC(C(=O)NCc1cccc(OCC(=O)O)c1)c1cccs1.
What is the InChIKey of 2-[3-[(2-thiophen-2-ylpropanoylamino)methyl]phenoxy]acetic acid?
The InChIKey is NSGYGVLZLQTGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-11(14-6-3-7-22-14)16(20)17-9-12-4-2-5-13(8-12)21-10-15(18)19/h2-8,11H,9-10H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 2-[3-[(2-thiophen-2-ylpropanoylamino)methyl]phenoxy]acetic acid?
2-[3-[(2-thiophen-2-ylpropanoylamino)methyl]phenoxy]acetic acid has a molecular weight of 319.38 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-thiophen-2-ylpropanoylamino)methyl]phenoxy]acetic acid is sourced from PubChem (CID 119246577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).