2-[(4-methylphenoxy)methyl]-1-benzothiophene-6-carboxylic acid

C17H14O3S — CID 117179916

IUPAC2-[(4-methylphenoxy)methyl]-1-benzothiophene-6-carboxylic acid
SMILESCc1ccc(OCc2cc3ccc(C(=O)O)cc3s2)cc1
InChIInChI=1S/C17H14O3S/c1-11-2-6-14(7-3-11)20-10-15-8-12-4-5-13(17(18)19)9-16(12)21-15/h2-9H,10H2,1H3,(H,18,19)
InChIKeySPHPAOZBROBSEJ-UHFFFAOYSA-N
MW298.36 g/mol
LogP4.49
Rot. Bonds4

About 2-[(4-methylphenoxy)methyl]-1-benzothiophene-6-carboxylic acid

2-[(4-methylphenoxy)methyl]-1-benzothiophene-6-carboxylic acid (PubChem CID 117179916) has the molecular formula C17H14O3S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-[(4-methylphenoxy)methyl]-1-benzothiophene-6-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methylphenoxy)methyl]-1-benzothiophene-6-carboxylic acid
PubChem CID117179916
Molecular FormulaC17H14O3S
Molecular Weight298.36 g/mol
Exact Mass298.07
IUPAC Name2-[(4-methylphenoxy)methyl]-1-benzothiophene-6-carboxylic acid
SMILESCc1ccc(OCc2cc3ccc(C(=O)O)cc3s2)cc1
InChIInChI=1S/C17H14O3S/c1-11-2-6-14(7-3-11)20-10-15-8-12-4-5-13(17(18)19)9-16(12)21-15/h2-9H,10H2,1H3,(H,18,19)
InChIKeySPHPAOZBROBSEJ-UHFFFAOYSA-N
XLogP4.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4-methylphenoxy)methyl]-1-benzothiophene-6-carboxylic 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

2-[(3-chlorophenoxy)methyl]-1-benzothiophene-6-carboxylic acid
CID 117179913
2-[(4-methylphenoxy)methyl]-1-benzothiophene-4-carboxylic acid
CID 117172975
1-methyl-2-[(4-methylphenoxy)methyl]indole-6-carboxylic acid
CID 117180420
3-fluoro-4-[(4-methylphenoxy)methyl]benzoic acid
CID 63073092
4-[(2,4-dimethylphenyl)methoxy]benzoic acid
CID 131881242
2-[(4-fluorophenoxy)methyl]-5-methyl-1-benzothiophene
CID 117185334
2-[(4-methylphenoxy)methyl]-3H-benzimidazole-5-carboxylic acid
CID 84756425
6-fluoro-2-(phenoxymethyl)-1-benzothiophene
CID 117179780
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324
1-methyl-3-[(4-methylphenoxy)methyl]indole-5-carboxylic acid
CID 117175310
1-methyl-3-[(4-methylphenoxy)methyl]indole-6-carboxylic acid
CID 117178698
2-[(4-methoxyphenoxy)methyl]-1-benzofuran-6-carboxylic acid
CID 117179469

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenoxy)methyl]-1-benzothiophene-6-carboxylic acid?
The IUPAC name of 2-[(4-methylphenoxy)methyl]-1-benzothiophene-6-carboxylic acid (CID 117179916) is 2-[(4-methylphenoxy)methyl]-1-benzothiophene-6-carboxylic acid.
What is the SMILES notation for 2-[(4-methylphenoxy)methyl]-1-benzothiophene-6-carboxylic acid?
The canonical SMILES for 2-[(4-methylphenoxy)methyl]-1-benzothiophene-6-carboxylic acid is Cc1ccc(OCc2cc3ccc(C(=O)O)cc3s2)cc1.
What is the InChIKey of 2-[(4-methylphenoxy)methyl]-1-benzothiophene-6-carboxylic acid?
The InChIKey is SPHPAOZBROBSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3S/c1-11-2-6-14(7-3-11)20-10-15-8-12-4-5-13(17(18)19)9-16(12)21-15/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of 2-[(4-methylphenoxy)methyl]-1-benzothiophene-6-carboxylic acid?
2-[(4-methylphenoxy)methyl]-1-benzothiophene-6-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenoxy)methyl]-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 117179916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).