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

C16H12O4S — CID 117171028

IUPAC3-[(4-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid
SMILESO=C(O)c1cccc2scc(COc3ccc(O)cc3)c12
InChIInChI=1S/C16H12O4S/c17-11-4-6-12(7-5-11)20-8-10-9-21-14-3-1-2-13(15(10)14)16(18)19/h1-7,9,17H,8H2,(H,18,19)
InChIKeyBYPAREJYXMPGSF-UHFFFAOYSA-N
MW300.33 g/mol
LogP3.88
Rot. Bonds4

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

3-[(4-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid (PubChem CID 117171028) has the molecular formula C16H12O4S and a molecular weight of 300.33 g/mol. Its IUPAC name is 3-[(4-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid
PubChem CID117171028
Molecular FormulaC16H12O4S
Molecular Weight300.33 g/mol
Exact Mass300.05
IUPAC Name3-[(4-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid
SMILESO=C(O)c1cccc2scc(COc3ccc(O)cc3)c12
InChIInChI=1S/C16H12O4S/c17-11-4-6-12(7-5-11)20-8-10-9-21-14-3-1-2-13(15(10)14)16(18)19/h1-7,9,17H,8H2,(H,18,19)
InChIKeyBYPAREJYXMPGSF-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

3-(hydroxymethyl)-1-benzothiophene-4-carboxylic acid
CID 117171039
3-[(4-fluorophenoxy)methyl]-1-benzothiophen-4-ol
CID 117170932
4-(aminomethyl)-1-benzothiophene-3-carboxylic acid
CID 84779594
3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-4-carboxylic acid
CID 117171010
3-[(3-chlorophenoxy)methyl]-1-benzothiophen-4-ol
CID 117170911
3-(1-benzothiophen-3-ylmethoxy)benzoic acid
CID 63744516
3-[4-(1-benzothiophen-3-ylmethoxy)phenyl]propanoic acid
CID 23082921
3-(phenoxymethyl)-1-benzothiophene-6-carboxylic acid
CID 117178205
acetic acid;2-(phenoxymethyl)benzoic acid
CID 154809758
2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzoic acid
CID 63744829
3-[(2-chlorophenoxy)methyl]-1-benzothiophen-4-ol
CID 117170889
3-(1-fluoroethyl)-1-benzothiophene-4-carboxylic acid
CID 84689054

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 3-[(4-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid (CID 117171028) is 3-[(4-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 3-[(4-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 3-[(4-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid is O=C(O)c1cccc2scc(COc3ccc(O)cc3)c12.
What is the InChIKey of 3-[(4-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid?
The InChIKey is BYPAREJYXMPGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4S/c17-11-4-6-12(7-5-11)20-8-10-9-21-14-3-1-2-13(15(10)14)16(18)19/h1-7,9,17H,8H2,(H,18,19).
What are the key properties of 3-[(4-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid?
3-[(4-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 3-[(4-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid is sourced from PubChem (CID 117171028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).