2-[3-[[(5-ethylthiophen-2-yl)methylamino]methyl]phenyl]acetic acid

C16H19NO2S — CID 22246758

IUPAC2-[3-[[(5-ethylthiophen-2-yl)methylamino]methyl]phenyl]acetic acid
SMILESCCc1ccc(CNCc2cccc(CC(=O)O)c2)s1
InChIInChI=1S/C16H19NO2S/c1-2-14-6-7-15(20-14)11-17-10-13-5-3-4-12(8-13)9-16(18)19/h3-8,17H,2,9-11H2,1H3,(H,18,19)
InChIKeyJYXGHMCPMKYHSC-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.23
Rot. Bonds7

About 2-[3-[[(5-ethylthiophen-2-yl)methylamino]methyl]phenyl]acetic acid

2-[3-[[(5-ethylthiophen-2-yl)methylamino]methyl]phenyl]acetic acid (PubChem CID 22246758) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[3-[[(5-ethylthiophen-2-yl)methylamino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(5-ethylthiophen-2-yl)methylamino]methyl]phenyl]acetic acid
PubChem CID22246758
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name2-[3-[[(5-ethylthiophen-2-yl)methylamino]methyl]phenyl]acetic acid
SMILESCCc1ccc(CNCc2cccc(CC(=O)O)c2)s1
InChIInChI=1S/C16H19NO2S/c1-2-14-6-7-15(20-14)11-17-10-13-5-3-4-12(8-13)9-16(18)19/h3-8,17H,2,9-11H2,1H3,(H,18,19)
InChIKeyJYXGHMCPMKYHSC-UHFFFAOYSA-N
XLogP3.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-[(3-ethylanilino)methyl]thiophen-2-yl]acetic acid
CID 82894842
2-[5-[[(4-methoxyphenyl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894251
4-[[(5-ethylthiophen-2-yl)methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 114136342
2-chloro-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]phenol
CID 113235536
2-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophen-2-yl]acetic acid
CID 82886489
2-[[(5-ethylthiophen-2-yl)methylamino]methyl]furan-3-carboxylic acid
CID 106004291
2-[5-[[(2-methoxy-4-pyridinyl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894588
6-[(5-ethylthiophen-2-yl)methylamino]-4-methylhexanoic acid
CID 65287603
2-[5-[(thiophen-2-ylmethylamino)methyl]thiophen-2-yl]acetic acid
CID 82894113
2-[4-[[(3-chlorophenyl)methylamino]methyl]phenyl]acetic acid
CID 103248717
2-[5-[(3-phenylpropylamino)methyl]thiophen-2-yl]acetic acid
CID 82894991
2-chloro-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline
CID 114137154

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(5-ethylthiophen-2-yl)methylamino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[[(5-ethylthiophen-2-yl)methylamino]methyl]phenyl]acetic acid (CID 22246758) is 2-[3-[[(5-ethylthiophen-2-yl)methylamino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[(5-ethylthiophen-2-yl)methylamino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[(5-ethylthiophen-2-yl)methylamino]methyl]phenyl]acetic acid is CCc1ccc(CNCc2cccc(CC(=O)O)c2)s1.
What is the InChIKey of 2-[3-[[(5-ethylthiophen-2-yl)methylamino]methyl]phenyl]acetic acid?
The InChIKey is JYXGHMCPMKYHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-2-14-6-7-15(20-14)11-17-10-13-5-3-4-12(8-13)9-16(18)19/h3-8,17H,2,9-11H2,1H3,(H,18,19).
What are the key properties of 2-[3-[[(5-ethylthiophen-2-yl)methylamino]methyl]phenyl]acetic acid?
2-[3-[[(5-ethylthiophen-2-yl)methylamino]methyl]phenyl]acetic acid has a molecular weight of 289.40 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(5-ethylthiophen-2-yl)methylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 22246758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).