2-[5-[[(4-methoxyphenyl)methylamino]methyl]thiophen-2-yl]acetic acid

C15H17NO3S — CID 82894251

IUPAC2-[5-[[(4-methoxyphenyl)methylamino]methyl]thiophen-2-yl]acetic acid
SMILESCOc1ccc(CNCc2ccc(CC(=O)O)s2)cc1
InChIInChI=1S/C15H17NO3S/c1-19-12-4-2-11(3-5-12)9-16-10-14-7-6-13(20-14)8-15(17)18/h2-7,16H,8-10H2,1H3,(H,17,18)
InChIKeyRUSXAZLZDJMGAI-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.67
Rot. Bonds7

About 2-[5-[[(4-methoxyphenyl)methylamino]methyl]thiophen-2-yl]acetic acid

2-[5-[[(4-methoxyphenyl)methylamino]methyl]thiophen-2-yl]acetic acid (PubChem CID 82894251) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-[5-[[(4-methoxyphenyl)methylamino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[(4-methoxyphenyl)methylamino]methyl]thiophen-2-yl]acetic acid
PubChem CID82894251
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name2-[5-[[(4-methoxyphenyl)methylamino]methyl]thiophen-2-yl]acetic acid
SMILESCOc1ccc(CNCc2ccc(CC(=O)O)s2)cc1
InChIInChI=1S/C15H17NO3S/c1-19-12-4-2-11(3-5-12)9-16-10-14-7-6-13(20-14)8-15(17)18/h2-7,16H,8-10H2,1H3,(H,17,18)
InChIKeyRUSXAZLZDJMGAI-UHFFFAOYSA-N
XLogP2.67
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[[(2-methoxy-4-pyridinyl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894588
2-[5-[[(2-methoxy-2-methylpropyl)amino]methyl]thiophen-2-yl]acetic acid
CID 113450026
2-[5-[[(5-chlorothiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894964
1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]methanamine;dihydrochloride
CID 67859421
2-[3-[[(5-ethylthiophen-2-yl)methylamino]methyl]phenyl]acetic acid
CID 22246758
2-[5-[(thiophen-2-ylmethylamino)methyl]thiophen-2-yl]acetic acid
CID 82894113
2-[5-[[2-(4-hydroxyphenyl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82894428
2-[5-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 114182789
2-[5-[[(2-amino-2-oxoethyl)amino]methyl]thiophen-2-yl]acetic acid
CID 82894390
2-[5-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]thiophen-2-yl]acetic acid
CID 102903995
2-[5-[[(3-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894827
2-[5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82894771

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(4-methoxyphenyl)methylamino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[(4-methoxyphenyl)methylamino]methyl]thiophen-2-yl]acetic acid (CID 82894251) is 2-[5-[[(4-methoxyphenyl)methylamino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[(4-methoxyphenyl)methylamino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[(4-methoxyphenyl)methylamino]methyl]thiophen-2-yl]acetic acid is COc1ccc(CNCc2ccc(CC(=O)O)s2)cc1.
What is the InChIKey of 2-[5-[[(4-methoxyphenyl)methylamino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is RUSXAZLZDJMGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-19-12-4-2-11(3-5-12)9-16-10-14-7-6-13(20-14)8-15(17)18/h2-7,16H,8-10H2,1H3,(H,17,18).
What are the key properties of 2-[5-[[(4-methoxyphenyl)methylamino]methyl]thiophen-2-yl]acetic acid?
2-[5-[[(4-methoxyphenyl)methylamino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 291.37 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(4-methoxyphenyl)methylamino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82894251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).