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

C17H14O3S — CID 117172975

IUPAC2-[(4-methylphenoxy)methyl]-1-benzothiophene-4-carboxylic acid
SMILESCc1ccc(OCc2cc3c(C(=O)O)cccc3s2)cc1
InChIInChI=1S/C17H14O3S/c1-11-5-7-12(8-6-11)20-10-13-9-15-14(17(18)19)3-2-4-16(15)21-13/h2-9H,10H2,1H3,(H,18,19)
InChIKeyPPQNKZNODHXNFD-UHFFFAOYSA-N
MW298.36 g/mol
LogP4.49
Rot. Bonds4

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

2-[(4-methylphenoxy)methyl]-1-benzothiophene-4-carboxylic acid (PubChem CID 117172975) has the molecular formula C17H14O3S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-[(4-methylphenoxy)methyl]-1-benzothiophene-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methylphenoxy)methyl]-1-benzothiophene-4-carboxylic acid
PubChem CID117172975
Molecular FormulaC17H14O3S
Molecular Weight298.36 g/mol
Exact Mass298.07
IUPAC Name2-[(4-methylphenoxy)methyl]-1-benzothiophene-4-carboxylic acid
SMILESCc1ccc(OCc2cc3c(C(=O)O)cccc3s2)cc1
InChIInChI=1S/C17H14O3S/c1-11-5-7-12(8-6-11)20-10-13-9-15-14(17(18)19)3-2-4-16(15)21-13/h2-9H,10H2,1H3,(H,18,19)
InChIKeyPPQNKZNODHXNFD-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

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Related Compounds

2-[(4-chlorophenoxy)methyl]-1-benzothiophene-4-carboxylic acid
CID 117172977
2-[(3-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid
CID 117172973
2-[(4-methylphenoxy)methyl]-1-benzothiophene-6-carboxylic acid
CID 117179916
3-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 20991667
2-(morpholin-4-ylmethyl)-1-benzothiophene-4-carboxylic acid
CID 117172959
6-methyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylic acid
CID 4711644
2-chloro-5-[(4-methylphenoxy)methyl]benzoic acid
CID 117221957
2-hydroxy-4-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 14177358
3-fluoro-2-(4-methylphenoxy)benzoic acid
CID 62650788
5-fluoro-2-[(4-methylphenoxy)methyl]benzoic acid
CID 63292702
3-chloro-2-[(4-methylphenyl)methoxy]benzoic acid
CID 112612027
3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenoxy)methyl]-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 2-[(4-methylphenoxy)methyl]-1-benzothiophene-4-carboxylic acid (CID 117172975) is 2-[(4-methylphenoxy)methyl]-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 2-[(4-methylphenoxy)methyl]-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 2-[(4-methylphenoxy)methyl]-1-benzothiophene-4-carboxylic acid is Cc1ccc(OCc2cc3c(C(=O)O)cccc3s2)cc1.
What is the InChIKey of 2-[(4-methylphenoxy)methyl]-1-benzothiophene-4-carboxylic acid?
The InChIKey is PPQNKZNODHXNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3S/c1-11-5-7-12(8-6-11)20-10-13-9-15-14(17(18)19)3-2-4-16(15)21-13/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of 2-[(4-methylphenoxy)methyl]-1-benzothiophene-4-carboxylic acid?
2-[(4-methylphenoxy)methyl]-1-benzothiophene-4-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-4-carboxylic acid is sourced from PubChem (CID 117172975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).