2-[5-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]thiophen-2-yl]acetic acid

C15H19NO3S — CID 82894802

IUPAC2-[5-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]thiophen-2-yl]acetic acid
SMILESCc1cc(C(C)NCc2ccc(CC(=O)O)s2)c(C)o1
InChIInChI=1S/C15H19NO3S/c1-9-6-14(11(3)19-9)10(2)16-8-13-5-4-12(20-13)7-15(17)18/h4-6,10,16H,7-8H2,1-3H3,(H,17,18)
InChIKeyUZKPCABAAGDGNJ-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.44
Rot. Bonds6

About 2-[5-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]thiophen-2-yl]acetic acid

2-[5-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]thiophen-2-yl]acetic acid (PubChem CID 82894802) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[5-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]thiophen-2-yl]acetic acid
PubChem CID82894802
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-[5-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]thiophen-2-yl]acetic acid
SMILESCc1cc(C(C)NCc2ccc(CC(=O)O)s2)c(C)o1
InChIInChI=1S/C15H19NO3S/c1-9-6-14(11(3)19-9)10(2)16-8-13-5-4-12(20-13)7-15(17)18/h4-6,10,16H,7-8H2,1-3H3,(H,17,18)
InChIKeyUZKPCABAAGDGNJ-UHFFFAOYSA-N
XLogP3.44
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]benzoic acid
CID 103246125
2-[5-[[1-(2,5-difluorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82886720
2-[5-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]thiophen-2-yl]acetic acid
CID 82885615
2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophen-2-yl]acetic acid
CID 82893950
2-[5-[(5-hydroxypentan-2-ylamino)methyl]thiophen-2-yl]acetic acid
CID 82888365
5-[1-(2,5-dimethylfuran-3-yl)ethylamino]pentanoic acid
CID 103246101
2-[5-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 114158445
2-[5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophen-2-yl]acetic acid
CID 82888377
2-[5-[(1-ethylsulfanylpropan-2-ylamino)methyl]thiophen-2-yl]acetic acid
CID 113498991
1-(2,5-dimethylfuran-3-yl)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 64539114
1-(2,5-dimethylfuran-3-yl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 113429018
2-[5-[[[(1R)-1-cyclohexylethyl]amino]methyl]thiophen-2-yl]acetic acid
CID 82887623

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]thiophen-2-yl]acetic acid (CID 82894802) is 2-[5-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]thiophen-2-yl]acetic acid is Cc1cc(C(C)NCc2ccc(CC(=O)O)s2)c(C)o1.
What is the InChIKey of 2-[5-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is UZKPCABAAGDGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-9-6-14(11(3)19-9)10(2)16-8-13-5-4-12(20-13)7-15(17)18/h4-6,10,16H,7-8H2,1-3H3,(H,17,18).
What are the key properties of 2-[5-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]thiophen-2-yl]acetic acid?
2-[5-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 293.39 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82894802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).