2-[(3-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid

C16H12O4S — CID 117172973

IUPAC2-[(3-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid
SMILESO=C(O)c1cccc2sc(COc3cccc(O)c3)cc12
InChIInChI=1S/C16H12O4S/c17-10-3-1-4-11(7-10)20-9-12-8-14-13(16(18)19)5-2-6-15(14)21-12/h1-8,17H,9H2,(H,18,19)
InChIKeySXCPFNNWCZTNQA-UHFFFAOYSA-N
MW300.33 g/mol
LogP3.88
Rot. Bonds4

About 2-[(3-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid

2-[(3-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid (PubChem CID 117172973) has the molecular formula C16H12O4S and a molecular weight of 300.33 g/mol. Its IUPAC name is 2-[(3-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid
PubChem CID117172973
Molecular FormulaC16H12O4S
Molecular Weight300.33 g/mol
Exact Mass300.05
IUPAC Name2-[(3-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid
SMILESO=C(O)c1cccc2sc(COc3cccc(O)c3)cc12
InChIInChI=1S/C16H12O4S/c17-10-3-1-4-11(7-10)20-9-12-8-14-13(16(18)19)5-2-6-15(14)21-12/h1-8,17H,9H2,(H,18,19)
InChIKeySXCPFNNWCZTNQA-UHFFFAOYSA-N
XLogP3.88
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methylphenoxy)methyl]-1-benzothiophene-4-carboxylic acid
CID 117172975
2-[(4-chlorophenoxy)methyl]-1-benzothiophene-4-carboxylic acid
CID 117172977
3-[(3-hydroxyphenoxy)methyl]-1-benzofuran-7-carboxylic acid
CID 117181173
ethane;2-[(3-hydroxyphenoxy)methyl]benzoic acid
CID 91444077
2-(morpholin-4-ylmethyl)-1-benzothiophene-4-carboxylic acid
CID 117172959
5-[(3-hydroxyphenoxy)methyl]-1,2-oxazole-3-carboxylic acid
CID 117216896
3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenol
CID 63020479
3-[(3-hydroxyphenoxy)methyl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 117256906
3-(thiophen-2-ylmethoxy)phenol
CID 43143563
3-[(2-methyl-1,3-thiazol-5-yl)methoxy]benzoic acid
CID 63019403
2-[(3-chlorophenoxy)methyl]-1-benzothiophene-6-carboxylic acid
CID 117179913
3-[(3-hydroxyphenoxy)methyl]-1-methylindole-4-carboxylic acid
CID 117171575

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 2-[(3-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid (CID 117172973) is 2-[(3-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 2-[(3-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 2-[(3-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid is O=C(O)c1cccc2sc(COc3cccc(O)c3)cc12.
What is the InChIKey of 2-[(3-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid?
The InChIKey is SXCPFNNWCZTNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4S/c17-10-3-1-4-11(7-10)20-9-12-8-14-13(16(18)19)5-2-6-15(14)21-12/h1-8,17H,9H2,(H,18,19).
What are the key properties of 2-[(3-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid?
2-[(3-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid has a molecular weight of 300.33 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid is sourced from PubChem (CID 117172973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).