2-[2-[(dimethylamino)methyl]-4-thiophen-2-ylphenoxy]acetic acid

C15H17NO3S — CID 122562095

IUPAC2-[2-[(dimethylamino)methyl]-4-thiophen-2-ylphenoxy]acetic acid
SMILESCN(C)Cc1cc(-c2cccs2)ccc1OCC(=O)O
InChIInChI=1S/C15H17NO3S/c1-16(2)9-12-8-11(14-4-3-7-20-14)5-6-13(12)19-10-15(17)18/h3-8H,9-10H2,1-2H3,(H,17,18)
InChIKeySFUDTCKCGYCFLD-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.94
Rot. Bonds6

About 2-[2-[(dimethylamino)methyl]-4-thiophen-2-ylphenoxy]acetic acid

2-[2-[(dimethylamino)methyl]-4-thiophen-2-ylphenoxy]acetic acid (PubChem CID 122562095) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]-4-thiophen-2-ylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]-4-thiophen-2-ylphenoxy]acetic acid
PubChem CID122562095
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name2-[2-[(dimethylamino)methyl]-4-thiophen-2-ylphenoxy]acetic acid
SMILESCN(C)Cc1cc(-c2cccs2)ccc1OCC(=O)O
InChIInChI=1S/C15H17NO3S/c1-16(2)9-12-8-11(14-4-3-7-20-14)5-6-13(12)19-10-15(17)18/h3-8H,9-10H2,1-2H3,(H,17,18)
InChIKeySFUDTCKCGYCFLD-UHFFFAOYSA-N
XLogP2.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid
CID 118759953
2-[2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid
CID 118760034
2-(carboxymethyl)-4-thiophen-2-ylbenzoic acid
CID 121004062
2-(2,3-dichloro-4-thiophen-2-ylphenoxy)acetic acid
CID 70446965
3-(carboxymethoxy)-6-thiophen-2-yl-1-benzothiophene-2-carboxylic acid
CID 23646655
methyl 2-(2-formyl-4-thiophen-2-ylphenoxy)acetate
CID 828493
2-[2-benzyl-4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetic acid;hydrochloride
CID 44557839
N-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[[methyl-[(1S)-1-thiophen-2-ylethyl]amino]methyl]-4-phenylphenoxy]acetamide
CID 42437493
2-[4-[2-[(dimethylamino)methyl]phenyl]phenoxy]acetic acid
CID 82039436
N-methyl-N-[(2-methyl-5-thiophen-2-ylphenyl)methyl]formamide
CID 138566649
1-(2,6-dichlorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)ethanone
CID 58615731
2-[2-[[[(3S,4R)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-pyrimidin-2-ylphenoxy]acetic acid
CID 74242739

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]-4-thiophen-2-ylphenoxy]acetic acid?
The IUPAC name of 2-[2-[(dimethylamino)methyl]-4-thiophen-2-ylphenoxy]acetic acid (CID 122562095) is 2-[2-[(dimethylamino)methyl]-4-thiophen-2-ylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]-4-thiophen-2-ylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]-4-thiophen-2-ylphenoxy]acetic acid is CN(C)Cc1cc(-c2cccs2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]-4-thiophen-2-ylphenoxy]acetic acid?
The InChIKey is SFUDTCKCGYCFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-16(2)9-12-8-11(14-4-3-7-20-14)5-6-13(12)19-10-15(17)18/h3-8H,9-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-[(dimethylamino)methyl]-4-thiophen-2-ylphenoxy]acetic acid?
2-[2-[(dimethylamino)methyl]-4-thiophen-2-ylphenoxy]acetic acid has a molecular weight of 291.37 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]-4-thiophen-2-ylphenoxy]acetic acid is sourced from PubChem (CID 122562095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).