3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid

C16H13BrO3S — CID 79206798

IUPAC3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid
SMILESO=C(O)c1cccc(Br)c1OCC1CSc2ccccc21
InChIInChI=1S/C16H13BrO3S/c17-13-6-3-5-12(16(18)19)15(13)20-8-10-9-21-14-7-2-1-4-11(10)14/h1-7,10H,8-9H2,(H,18,19)
InChIKeyXTUSOIPHRIZIHS-UHFFFAOYSA-N
MW365.25 g/mol
LogP4.42
Rot. Bonds4

About 3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid

3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid (PubChem CID 79206798) has the molecular formula C16H13BrO3S and a molecular weight of 365.25 g/mol. Its IUPAC name is 3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid
PubChem CID79206798
Molecular FormulaC16H13BrO3S
Molecular Weight365.25 g/mol
Exact Mass363.98
IUPAC Name3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid
SMILESO=C(O)c1cccc(Br)c1OCC1CSc2ccccc21
InChIInChI=1S/C16H13BrO3S/c17-13-6-3-5-12(16(18)19)15(13)20-8-10-9-21-14-7-2-1-4-11(10)14/h1-7,10H,8-9H2,(H,18,19)
InChIKeyXTUSOIPHRIZIHS-UHFFFAOYSA-N
XLogP4.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]methanamine
CID 79224299
2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-methylbenzoic acid
CID 79205566
3-bromo-2-(cyclopropylmethoxymethoxy)benzoic acid
CID 106929648
3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-fluoroaniline
CID 79223415
3-[(2,4,6-trichlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79404243
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorobenzoic acid
CID 115955855
3-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene
CID 79881359
3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-ethylthiophene-2-carboxylic acid
CID 79205672
3-bromo-2-(2-hydroxyethoxy)benzoic acid
CID 61391225
3-[(2-ethoxyphenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79403765
3-[[4-(bromomethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene
CID 79220646
3-[(3-methylsulfonylphenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79407203

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid?
The IUPAC name of 3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid (CID 79206798) is 3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid.
What is the SMILES notation for 3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid?
The canonical SMILES for 3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid is O=C(O)c1cccc(Br)c1OCC1CSc2ccccc21.
What is the InChIKey of 3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid?
The InChIKey is XTUSOIPHRIZIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO3S/c17-13-6-3-5-12(16(18)19)15(13)20-8-10-9-21-14-7-2-1-4-11(10)14/h1-7,10H,8-9H2,(H,18,19).
What are the key properties of 3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid?
3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid has a molecular weight of 365.25 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid is sourced from PubChem (CID 79206798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).