6-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid

C22H17ClO3S — CID 71545994

IUPAC6-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cc(Cl)ccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C22H17ClO3S/c23-15-10-11-17-18(21(22(24)25)27-20(17)13-15)8-4-12-26-19-9-3-6-14-5-1-2-7-16(14)19/h1-3,5-7,9-11,13H,4,8,12H2,(H,24,25)
InChIKeyCOLLXPQODXVGIQ-UHFFFAOYSA-N
MW396.90 g/mol
LogP6.42
Rot. Bonds6

About 6-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid

6-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 71545994) has the molecular formula C22H17ClO3S and a molecular weight of 396.90 g/mol. Its IUPAC name is 6-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid
PubChem CID71545994
Molecular FormulaC22H17ClO3S
Molecular Weight396.90 g/mol
Exact Mass396.06
IUPAC Name6-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cc(Cl)ccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C22H17ClO3S/c23-15-10-11-17-18(21(22(24)25)27-20(17)13-15)8-4-12-26-19-9-3-6-14-5-1-2-7-16(14)19/h1-3,5-7,9-11,13H,4,8,12H2,(H,24,25)
InChIKeyCOLLXPQODXVGIQ-UHFFFAOYSA-N
XLogP6.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.90
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylic acid
CID 90079777
7-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid
CID 71545996
4-methyl-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-5-carboxylic acid
CID 82154141
5-chloro-3-(3-naphthalen-1-yloxypropyl)-7-phenyl-1H-indole-2-carboxylic acid
CID 25144192
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-methylsulfonyl-1-benzothiophene-2-carboxamide;N-cyclopropylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxamide;3-(2-naphthalen-1-ylethyl)-1-benzothiophene-2-carboxylic acid;3-(3-naphthalen-1-ylpropyl)-1-benzothiophene-2-carboxylic acid
CID 157496077
3-pentyl-1-benzothiophene-2-carboxylic acid
CID 82364876
2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-4-carboxylic acid
CID 94760695
7-(5-carboxy-2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
CID 25144329
[4-[3-[2-(methylsulfonylcarbamoyl)indol-1-yl]propoxy]naphthalen-1-yl] 3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylate
CID 123229973
3,6-dichloro-N-naphthalen-1-yl-1-benzothiophene-2-carboxamide
CID 3114628
bis(2-naphthalen-1-yloxyethyl) carbonate
CID 57035339
7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
CID 25143630

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid (CID 71545994) is 6-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2cc(Cl)ccc2c1CCCOc1cccc2ccccc12.
What is the InChIKey of 6-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is COLLXPQODXVGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClO3S/c23-15-10-11-17-18(21(22(24)25)27-20(17)13-15)8-4-12-26-19-9-3-6-14-5-1-2-7-16(14)19/h1-3,5-7,9-11,13H,4,8,12H2,(H,24,25).
What are the key properties of 6-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid?
6-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 396.90 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 71545994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).