2-[6-[[3-(1-benzothiophen-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C25H20O4S — CID 23111671

IUPAC2-[6-[[3-(1-benzothiophen-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)CC1COc2cc(OCc3cccc(-c4ccc5sccc5c4)c3)ccc21
InChIInChI=1S/C25H20O4S/c26-25(27)12-20-15-29-23-13-21(5-6-22(20)23)28-14-16-2-1-3-17(10-16)18-4-7-24-19(11-18)8-9-30-24/h1-11,13,20H,12,14-15H2,(H,26,27)
InChIKeyZOJBLBQNRWETFF-UHFFFAOYSA-N
MW416.50 g/mol
LogP6.10
Rot. Bonds6

About 2-[6-[[3-(1-benzothiophen-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[3-(1-benzothiophen-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 23111671) has the molecular formula C25H20O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-[6-[[3-(1-benzothiophen-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[3-(1-benzothiophen-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID23111671
Molecular FormulaC25H20O4S
Molecular Weight416.50 g/mol
Exact Mass416.11
IUPAC Name2-[6-[[3-(1-benzothiophen-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)CC1COc2cc(OCc3cccc(-c4ccc5sccc5c4)c3)ccc21
InChIInChI=1S/C25H20O4S/c26-25(27)12-20-15-29-23-13-21(5-6-22(20)23)28-14-16-2-1-3-17(10-16)18-4-7-24-19(11-18)8-9-30-24/h1-11,13,20H,12,14-15H2,(H,26,27)
InChIKeyZOJBLBQNRWETFF-UHFFFAOYSA-N
XLogP6.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[6-[[3-(1-benzothiophen-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid with MolForge

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Related Compounds

4-{2-(2-Carboxyethyl)-3-[6-(5-thiophen-3-ylbiphenyl-3-yloxy)-hexyl]phenoxy}butyric Acid
CID 25192174
4-{2-(2-Carboxy-ethyl)-3-[6-(3,5-di-thiophen-3-yl-phenoxy)-hexyl]-phenoxy}-butyric acid
CID 25192326
{4-[(E)-3-(5-Benzo[b]thiophen-2-yl-2,4-dimethoxy-phenyl)-acryloyl]-phenylsulfanyl}-acetic acid
CID 21041603
2-[6-[[3-(1-Benzothiophen-3-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111666
2-(6-(2-((4-(Trifluoromethyl)phenoxy)methyl)benzyloxy)-5-methylbenzo[b]thiophen-3-yl)acetic acid
CID 44432401
2-(6-(3-((4-(Trifluoromethyl)phenoxy)methyl)benzyloxy)benzo[b]thiophen-3-yl)acetic acid
CID 44432402
2-[6-[[3-(3-Methylthiophen-2-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 145968322
2-{4-[(E)-3-(5-Benzo[b]thiophen-2-yl-2,4-dimethoxy-phenyl)-acryloyl]-phenoxy}-2-methyl-propionic acid
CID 44285090
(3S)-3-[4-([3-[2-(2-Methoxyethoxy)-6-methylphenyl]-1-benzothiophen-5-yl]methoxy)phenyl]hex-4-ynoic acid
CID 121268307
(3S)-3-(4-((3-(2,6-Dimethylphenyl)benzo[b]thiophen-5-yl)methoxy)phenyl)hex-4-ynoic acid
CID 121268312
(3S)-3-[4-[[3-(2-Methylphenyl)benzo[b]thiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268325
(3S)-3-[4-([3-[2-(2-Methoxyethoxy)phenyl]-1-benzothiophen-5-yl]methoxy)phenyl] hex-4-ynoic acid
CID 121268358

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-(1-benzothiophen-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[3-(1-benzothiophen-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 23111671) is 2-[6-[[3-(1-benzothiophen-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[3-(1-benzothiophen-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[3-(1-benzothiophen-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is O=C(O)CC1COc2cc(OCc3cccc(-c4ccc5sccc5c4)c3)ccc21.
What is the InChIKey of 2-[6-[[3-(1-benzothiophen-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is ZOJBLBQNRWETFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O4S/c26-25(27)12-20-15-29-23-13-21(5-6-22(20)23)28-14-16-2-1-3-17(10-16)18-4-7-24-19(11-18)8-9-30-24/h1-11,13,20H,12,14-15H2,(H,26,27).
What are the key properties of 2-[6-[[3-(1-benzothiophen-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[3-(1-benzothiophen-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 416.50 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-(1-benzothiophen-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 23111671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).