2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzoic acid

C16H11ClO3S — CID 63744829

IUPAC2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)cc1OCc1csc2ccccc12
InChIInChI=1S/C16H11ClO3S/c17-11-5-6-13(16(18)19)14(7-11)20-8-10-9-21-15-4-2-1-3-12(10)15/h1-7,9H,8H2,(H,18,19)
InChIKeyGBIVUUPPVPZSFX-UHFFFAOYSA-N
MW318.78 g/mol
LogP4.83
Rot. Bonds4

About 2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzoic acid

2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzoic acid (PubChem CID 63744829) has the molecular formula C16H11ClO3S and a molecular weight of 318.78 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzoic acid
PubChem CID63744829
Molecular FormulaC16H11ClO3S
Molecular Weight318.78 g/mol
Exact Mass318.01
IUPAC Name2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)cc1OCc1csc2ccccc12
InChIInChI=1S/C16H11ClO3S/c17-11-5-6-13(16(18)19)14(7-11)20-8-10-9-21-15-4-2-1-3-12(10)15/h1-7,9H,8H2,(H,18,19)
InChIKeyGBIVUUPPVPZSFX-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-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzenecarbothioamide
CID 114323220
[2-(1-benzothiophen-3-ylmethoxy)-5-chlorophenyl]methanamine
CID 63743324
3-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-1-benzothiophene
CID 63739324
3-(1-benzothiophen-3-ylmethoxy)benzoic acid
CID 63744516
1-[5-amino-2-(1-benzothiophen-3-ylmethoxy)phenyl]ethanone
CID 116541051
4-(1-benzothiophen-3-ylmethoxy)-3-chlorobenzaldehyde
CID 63743151
4-chloro-2-[(5-chlorothiophen-2-yl)methoxy]benzoic acid
CID 60673887
5-(1-benzothiophen-3-ylmethoxy)pyridine-3-carboxylic acid
CID 63852193
4-chloro-2-(2-phenylethoxy)benzoic acid
CID 61379685
2-(1-benzothiophen-3-ylmethoxy)benzenecarbothioamide
CID 63744852
4-chloro-2-[(2-fluoro-4-methoxyphenyl)methoxy]benzoic acid
CID 102875975
3-[4-(1-benzothiophen-3-ylmethoxy)phenyl]propanoic acid
CID 23082921

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzoic acid?
The IUPAC name of 2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzoic acid (CID 63744829) is 2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzoic acid.
What is the SMILES notation for 2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzoic acid?
The canonical SMILES for 2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzoic acid is O=C(O)c1ccc(Cl)cc1OCc1csc2ccccc12.
What is the InChIKey of 2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzoic acid?
The InChIKey is GBIVUUPPVPZSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO3S/c17-11-5-6-13(16(18)19)14(7-11)20-8-10-9-21-15-4-2-1-3-12(10)15/h1-7,9H,8H2,(H,18,19).
What are the key properties of 2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzoic acid?
2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzoic 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-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzoic acid is sourced from PubChem (CID 63744829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).