2-[2-[[7-[5-(aminomethyl)thiophen-2-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

C22H19NO4S — CID 139560677

IUPAC2-[2-[[7-[5-(aminomethyl)thiophen-2-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESNCc1ccc(-c2cc(COc3ccccc3CC(=O)O)cc3ccoc23)s1
InChIInChI=1S/C22H19NO4S/c23-12-17-5-6-20(28-17)18-10-14(9-16-7-8-26-22(16)18)13-27-19-4-2-1-3-15(19)11-21(24)25/h1-10H,11-13,23H2,(H,24,25)
InChIKeyOSFHSDOBTYMMHW-UHFFFAOYSA-N
MW393.46 g/mol
LogP4.83
Rot. Bonds7

About 2-[2-[[7-[5-(aminomethyl)thiophen-2-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

2-[2-[[7-[5-(aminomethyl)thiophen-2-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139560677) has the molecular formula C22H19NO4S and a molecular weight of 393.46 g/mol. Its IUPAC name is 2-[2-[[7-[5-(aminomethyl)thiophen-2-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[5-(aminomethyl)thiophen-2-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
PubChem CID139560677
Molecular FormulaC22H19NO4S
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Name2-[2-[[7-[5-(aminomethyl)thiophen-2-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESNCc1ccc(-c2cc(COc3ccccc3CC(=O)O)cc3ccoc23)s1
InChIInChI=1S/C22H19NO4S/c23-12-17-5-6-20(28-17)18-10-14(9-16-7-8-26-22(16)18)13-27-19-4-2-1-3-15(19)11-21(24)25/h1-10H,11-13,23H2,(H,24,25)
InChIKeyOSFHSDOBTYMMHW-UHFFFAOYSA-N
XLogP4.83
TPSA85.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[7-[3-(Aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139559977
2-[2-[[7-[3-(Aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetic acid
CID 139560019
2-[2-[[7-[3-(1-Amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560052
2-[2-[[7-[3-(Aminomethyl)-2-fluorophenyl]-3-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560186
2-[2-[[7-[3-(Aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid
CID 139560204
2-[2-[[7-[3-(Aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid
CID 139560236
2-[2-[[7-[3-(Aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid
CID 139560459
2-[2-[[7-[3-(Aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560486
2-[2-[[7-[3-(Aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-6-fluorophenyl]acetic acid
CID 139560521
2-[2-[[7-[3-(Aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid
CID 139560791
2-[2-[[7-[3-(Aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560878
2-[2-[[7-[3-(Aminomethyl)phenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560903

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[5-(aminomethyl)thiophen-2-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[5-(aminomethyl)thiophen-2-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139560677) is 2-[2-[[7-[5-(aminomethyl)thiophen-2-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[5-(aminomethyl)thiophen-2-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[5-(aminomethyl)thiophen-2-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is NCc1ccc(-c2cc(COc3ccccc3CC(=O)O)cc3ccoc23)s1.
What is the InChIKey of 2-[2-[[7-[5-(aminomethyl)thiophen-2-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is OSFHSDOBTYMMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4S/c23-12-17-5-6-20(28-17)18-10-14(9-16-7-8-26-22(16)18)13-27-19-4-2-1-3-15(19)11-21(24)25/h1-10H,11-13,23H2,(H,24,25).
What are the key properties of 2-[2-[[7-[5-(aminomethyl)thiophen-2-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
2-[2-[[7-[5-(aminomethyl)thiophen-2-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 393.46 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-[5-(aminomethyl)thiophen-2-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139560677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).