2-[2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]phenyl]acetic acid

C15H17NO3S — CID 106435361

IUPAC2-[2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CNCC(O)c1ccsc1
InChIInChI=1S/C15H17NO3S/c17-14(13-5-6-20-10-13)9-16-8-12-4-2-1-3-11(12)7-15(18)19/h1-6,10,14,16-17H,7-9H2,(H,18,19)
InChIKeyGVGRXOGIWLUVSJ-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.20
Rot. Bonds7

About 2-[2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]phenyl]acetic acid

2-[2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]phenyl]acetic acid (PubChem CID 106435361) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-[2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]phenyl]acetic acid
PubChem CID106435361
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name2-[2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CNCC(O)c1ccsc1
InChIInChI=1S/C15H17NO3S/c17-14(13-5-6-20-10-13)9-16-8-12-4-2-1-3-11(12)7-15(18)19/h1-6,10,14,16-17H,7-9H2,(H,18,19)
InChIKeyGVGRXOGIWLUVSJ-UHFFFAOYSA-N
XLogP2.20
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 111440796
2-(2-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylethyl)acetamide
CID 103686234
2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]-4-methylphenol
CID 103685227
2-amino-3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propanoic acid
CID 106435892
(2S)-1-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propan-2-ol
CID 106435263
2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]prop-2-enoic acid
CID 106435902
2-[(5-chloro-2-fluorophenyl)methylamino]-1-thiophen-3-ylethanol
CID 113334906
2-[(4-phenyl-1,3-thiazol-2-yl)methylamino]-1-thiophen-3-ylethanol
CID 103685198
3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propanamide
CID 106435072
2-(1H-pyrrol-2-ylmethylamino)-1-thiophen-3-ylethanol
CID 103578658
2-[(5-fluoro-2-methylphenyl)methylamino]-1-thiophen-3-ylethanol
CID 103943964
methyl 3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propanoate
CID 106435089

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]phenyl]acetic acid (CID 106435361) is 2-[2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]phenyl]acetic acid is O=C(O)Cc1ccccc1CNCC(O)c1ccsc1.
What is the InChIKey of 2-[2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]phenyl]acetic acid?
The InChIKey is GVGRXOGIWLUVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c17-14(13-5-6-20-10-13)9-16-8-12-4-2-1-3-11(12)7-15(18)19/h1-6,10,14,16-17H,7-9H2,(H,18,19).
What are the key properties of 2-[2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]phenyl]acetic acid?
2-[2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]phenyl]acetic acid has a molecular weight of 291.37 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 106435361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).