2-[(3-chlorophenoxy)methyl]-1-benzothiophene-6-carboxylic acid

C16H11ClO3S — CID 117179913

IUPAC2-[(3-chlorophenoxy)methyl]-1-benzothiophene-6-carboxylic acid
SMILESO=C(O)c1ccc2cc(COc3cccc(Cl)c3)sc2c1
InChIInChI=1S/C16H11ClO3S/c17-12-2-1-3-13(8-12)20-9-14-6-10-4-5-11(16(18)19)7-15(10)21-14/h1-8H,9H2,(H,18,19)
InChIKeyUKIXQTBHJSTXJH-UHFFFAOYSA-N
MW318.78 g/mol
LogP4.83
Rot. Bonds4

About 2-[(3-chlorophenoxy)methyl]-1-benzothiophene-6-carboxylic acid

2-[(3-chlorophenoxy)methyl]-1-benzothiophene-6-carboxylic acid (PubChem CID 117179913) has the molecular formula C16H11ClO3S and a molecular weight of 318.78 g/mol. Its IUPAC name is 2-[(3-chlorophenoxy)methyl]-1-benzothiophene-6-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chlorophenoxy)methyl]-1-benzothiophene-6-carboxylic acid
PubChem CID117179913
Molecular FormulaC16H11ClO3S
Molecular Weight318.78 g/mol
Exact Mass318.01
IUPAC Name2-[(3-chlorophenoxy)methyl]-1-benzothiophene-6-carboxylic acid
SMILESO=C(O)c1ccc2cc(COc3cccc(Cl)c3)sc2c1
InChIInChI=1S/C16H11ClO3S/c17-12-2-1-3-13(8-12)20-9-14-6-10-4-5-11(16(18)19)7-15(10)21-14/h1-8H,9H2,(H,18,19)
InChIKeyUKIXQTBHJSTXJH-UHFFFAOYSA-N
XLogP4.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methylphenoxy)methyl]-1-benzothiophene-6-carboxylic acid
CID 117179916
6-fluoro-2-(phenoxymethyl)-1-benzothiophene
CID 117179780
2-[(4-chlorophenoxy)methyl]-1-benzothiophene-4-carboxylic acid
CID 117172977
4-[(3-chlorophenoxy)methyl]-1,2-thiazole-5-carboxylic acid
CID 117216468
3-[(2-methyl-1,3-thiazol-5-yl)methoxy]benzoic acid
CID 63019403
5-[(3-chlorophenoxy)methyl]-1,3-oxazole-4-carboxylic acid
CID 82088303
4-[(3-chlorophenoxy)methyl]benzohydrazide
CID 7022246
1-(3-chlorophenoxy)-4-cyclopropylbutan-2-one
CID 105107899
2-[(3-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid
CID 117172973
2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-6-carboxylic acid
CID 58088361
3-(1-benzothiophen-2-ylmethoxy)-5-chlorobenzaldehyde
CID 122476890
3-(phenoxymethyl)-1-benzothiophene-6-carboxylic acid
CID 117178205

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenoxy)methyl]-1-benzothiophene-6-carboxylic acid?
The IUPAC name of 2-[(3-chlorophenoxy)methyl]-1-benzothiophene-6-carboxylic acid (CID 117179913) is 2-[(3-chlorophenoxy)methyl]-1-benzothiophene-6-carboxylic acid.
What is the SMILES notation for 2-[(3-chlorophenoxy)methyl]-1-benzothiophene-6-carboxylic acid?
The canonical SMILES for 2-[(3-chlorophenoxy)methyl]-1-benzothiophene-6-carboxylic acid is O=C(O)c1ccc2cc(COc3cccc(Cl)c3)sc2c1.
What is the InChIKey of 2-[(3-chlorophenoxy)methyl]-1-benzothiophene-6-carboxylic acid?
The InChIKey is UKIXQTBHJSTXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO3S/c17-12-2-1-3-13(8-12)20-9-14-6-10-4-5-11(16(18)19)7-15(10)21-14/h1-8H,9H2,(H,18,19).
What are the key properties of 2-[(3-chlorophenoxy)methyl]-1-benzothiophene-6-carboxylic acid?
2-[(3-chlorophenoxy)methyl]-1-benzothiophene-6-carboxylic acid has a molecular weight of 318.78 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenoxy)methyl]-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 117179913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).