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

C22H17ClO3S — CID 71545996

IUPAC7-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2c(Cl)cccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C22H17ClO3S/c23-18-11-4-9-16-17(21(22(24)25)27-20(16)18)10-5-13-26-19-12-3-7-14-6-1-2-8-15(14)19/h1-4,6-9,11-12H,5,10,13H2,(H,24,25)
InChIKeyGFMJEGDNVUKJGC-UHFFFAOYSA-N
MW396.90 g/mol
LogP6.42
Rot. Bonds6

About 7-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid

7-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 71545996) has the molecular formula C22H17ClO3S and a molecular weight of 396.90 g/mol. Its IUPAC name is 7-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name7-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid
PubChem CID71545996
Molecular FormulaC22H17ClO3S
Molecular Weight396.90 g/mol
Exact Mass396.06
IUPAC Name7-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2c(Cl)cccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C22H17ClO3S/c23-18-11-4-9-16-17(21(22(24)25)27-20(16)18)10-5-13-26-19-12-3-7-14-6-1-2-8-15(14)19/h1-4,6-9,11-12H,5,10,13H2,(H,24,25)
InChIKeyGFMJEGDNVUKJGC-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

6-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid
CID 71545994
3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylic acid
CID 90079777
4-methyl-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-5-carboxylic acid
CID 82154141
7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
CID 25143630
2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-4-carboxylic acid
CID 94760695
[7-(2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
CID 130274445
7-(5-carboxy-2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
CID 25144329
[7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
CID 130273988
5-chloro-3-(3-naphthalen-1-yloxypropyl)-7-phenyl-1H-indole-2-carboxylic acid
CID 25144192
bis(2-naphthalen-1-yloxyethyl) carbonate
CID 57035339
3-(3-naphthalen-1-yloxypropyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylic acid
CID 91754241
3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid
CID 175831683

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 7-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid (CID 71545996) is 7-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 7-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 7-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2c(Cl)cccc2c1CCCOc1cccc2ccccc12.
What is the InChIKey of 7-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is GFMJEGDNVUKJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClO3S/c23-18-11-4-9-16-17(21(22(24)25)27-20(16)18)10-5-13-26-19-12-3-7-14-6-1-2-8-15(14)19/h1-4,6-9,11-12H,5,10,13H2,(H,24,25).
What are the key properties of 7-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid?
7-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 7-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 71545996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).