2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetic acid

C20H20O3S — CID 66562492

IUPAC2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetic acid
SMILESCC(C)(C)OC(C(=O)O)c1c(-c2ccccc2)sc2ccccc12
InChIInChI=1S/C20H20O3S/c1-20(2,3)23-17(19(21)22)16-14-11-7-8-12-15(14)24-18(16)13-9-5-4-6-10-13/h4-12,17H,1-3H3,(H,21,22)
InChIKeyORUZDBYCSNDFOB-UHFFFAOYSA-N
MW340.44 g/mol
LogP5.51
Rot. Bonds4

About 2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetic acid

2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetic acid (PubChem CID 66562492) has the molecular formula C20H20O3S and a molecular weight of 340.44 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetic acid
PubChem CID66562492
Molecular FormulaC20H20O3S
Molecular Weight340.44 g/mol
Exact Mass340.11
IUPAC Name2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetic acid
SMILESCC(C)(C)OC(C(=O)O)c1c(-c2ccccc2)sc2ccccc12
InChIInChI=1S/C20H20O3S/c1-20(2,3)23-17(19(21)22)16-14-11-7-8-12-15(14)24-18(16)13-9-5-4-6-10-13/h4-12,17H,1-3H3,(H,21,22)
InChIKeyORUZDBYCSNDFOB-UHFFFAOYSA-N
XLogP5.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.44
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetic acid (CID 66562492) is 2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetic acid is CC(C)(C)OC(C(=O)O)c1c(-c2ccccc2)sc2ccccc12.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetic acid?
The InChIKey is ORUZDBYCSNDFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3S/c1-20(2,3)23-17(19(21)22)16-14-11-7-8-12-15(14)24-18(16)13-9-5-4-6-10-13/h4-12,17H,1-3H3,(H,21,22).
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetic acid?
2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetic acid has a molecular weight of 340.44 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetic acid is sourced from PubChem (CID 66562492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).