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

C25H20O4S — CID 23111666

IUPAC2-[6-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)CC1COc2cc(OCc3cccc(-c4csc5ccccc45)c3)ccc21
InChIInChI=1S/C25H20O4S/c26-25(27)11-18-14-29-23-12-19(8-9-20(18)23)28-13-16-4-3-5-17(10-16)22-15-30-24-7-2-1-6-21(22)24/h1-10,12,15,18H,11,13-14H2,(H,26,27)
InChIKeyBUMSVQQHHDPPGL-UHFFFAOYSA-N
MW416.50 g/mol
LogP6.10
Rot. Bonds6

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

2-[6-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 23111666) has the molecular formula C25H20O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-[6-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID23111666
Molecular FormulaC25H20O4S
Molecular Weight416.50 g/mol
Exact Mass416.11
IUPAC Name2-[6-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)CC1COc2cc(OCc3cccc(-c4csc5ccccc45)c3)ccc21
InChIInChI=1S/C25H20O4S/c26-25(27)11-18-14-29-23-12-19(8-9-20(18)23)28-13-16-4-3-5-17(10-16)22-15-30-24-7-2-1-6-21(22)24/h1-10,12,15,18H,11,13-14H2,(H,26,27)
InChIKeyBUMSVQQHHDPPGL-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-3-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-[3-(5-benzo[b]thiophen-2-yl-2,4-dimethoxy-phenyl)-E-acryloyl]-benzoic acid
CID 9933150
{4-[(E)-3-(5-Benzo[b]thiophen-2-yl-2,4-dimethoxy-phenyl)-acryloyl]-phenylsulfanyl}-acetic acid
CID 21041603
2-[6-[[3-(1-Benzothiophen-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111671
[4-Benzo[b]thiophen-2-yl-5-methoxy-2-((E)-3-oxo-3-phenyl-propenyl)-phenoxy]-acetic acid
CID 44284944
4-[3-(Thiophen-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid
CID 10571971
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
ethyl 4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate
CID 16115756
2-{4-[(E)-3-(5-Benzo[b]thiophen-2-yl-2,4-dimethoxy-phenyl)-acryloyl]-phenoxy}-2-methyl-propionic acid
CID 44285090
2-(1-Benzothiophen-3-yl)-5-hydroxy-7-propan-2-yloxychromen-4-one
CID 164616430

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 23111666) is 2-[6-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is O=C(O)CC1COc2cc(OCc3cccc(-c4csc5ccccc45)c3)ccc21.
What is the InChIKey of 2-[6-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is BUMSVQQHHDPPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O4S/c26-25(27)11-18-14-29-23-12-19(8-9-20(18)23)28-13-16-4-3-5-17(10-16)22-15-30-24-7-2-1-6-21(22)24/h1-10,12,15,18H,11,13-14H2,(H,26,27).
What are the key properties of 2-[6-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[3-(1-benzothiophen-3-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-3-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 23111666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).