2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-methylbenzoic acid

C17H16O3S — CID 79205566

IUPAC2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-methylbenzoic acid
SMILESCc1ccc(OCC2CSc3ccccc32)c(C(=O)O)c1
InChIInChI=1S/C17H16O3S/c1-11-6-7-15(14(8-11)17(18)19)20-9-12-10-21-16-5-3-2-4-13(12)16/h2-8,12H,9-10H2,1H3,(H,18,19)
InChIKeyXBKLKHUTLGYIJN-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.96
Rot. Bonds4

About 2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-methylbenzoic acid

2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-methylbenzoic acid (PubChem CID 79205566) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-methylbenzoic acid
PubChem CID79205566
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-methylbenzoic acid
SMILESCc1ccc(OCC2CSc3ccccc32)c(C(=O)O)c1
InChIInChI=1S/C17H16O3S/c1-11-6-7-15(14(8-11)17(18)19)20-9-12-10-21-16-5-3-2-4-13(12)16/h2-8,12H,9-10H2,1H3,(H,18,19)
InChIKeyXBKLKHUTLGYIJN-UHFFFAOYSA-N
XLogP3.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2,5-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79403230
(1S)-1-[2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-4-methylphenyl]ethanol
CID 79215081
2-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-5-methylbenzoic acid
CID 79218339
4-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid
CID 79214852
3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid
CID 79206798
3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-ethylthiophene-2-carboxylic acid
CID 79205672
3-[(2-ethoxyphenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79403765
(1R)-1-[5-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]ethanol
CID 79215174
3-[(4-ethyl-2-methoxyphenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 107667679
(1S)-1-[4-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]ethanol
CID 102949246
3-[(2-iodophenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79220634
[5-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]methanamine
CID 79223776

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-methylbenzoic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-methylbenzoic acid (CID 79205566) is 2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-methylbenzoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-methylbenzoic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-methylbenzoic acid is Cc1ccc(OCC2CSc3ccccc32)c(C(=O)O)c1.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-methylbenzoic acid?
The InChIKey is XBKLKHUTLGYIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-11-6-7-15(14(8-11)17(18)19)20-9-12-10-21-16-5-3-2-4-13(12)16/h2-8,12H,9-10H2,1H3,(H,18,19).
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-methylbenzoic acid?
2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-methylbenzoic acid has a molecular weight of 300.38 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-methylbenzoic acid is sourced from PubChem (CID 79205566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).