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

C22H17ClO3S — CID 90080014

IUPAC6-(1-chloro-1-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid
SMILESCCC(Cl)(Oc1cccc2ccccc12)c1ccc2cc(C(=O)O)sc2c1
InChIInChI=1S/C22H17ClO3S/c1-2-22(23,26-18-9-5-7-14-6-3-4-8-17(14)18)16-11-10-15-12-20(21(24)25)27-19(15)13-16/h3-13H,2H2,1H3,(H,24,25)
InChIKeySDTSADGICBRMFR-UHFFFAOYSA-N
MW396.90 g/mol
LogP6.63
Rot. Bonds5

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

6-(1-chloro-1-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 90080014) has the molecular formula C22H17ClO3S and a molecular weight of 396.90 g/mol. Its IUPAC name is 6-(1-chloro-1-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-(1-chloro-1-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid
PubChem CID90080014
Molecular FormulaC22H17ClO3S
Molecular Weight396.90 g/mol
Exact Mass396.06
IUPAC Name6-(1-chloro-1-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid
SMILESCCC(Cl)(Oc1cccc2ccccc12)c1ccc2cc(C(=O)O)sc2c1
InChIInChI=1S/C22H17ClO3S/c1-2-22(23,26-18-9-5-7-14-6-3-4-8-17(14)18)16-11-10-15-12-20(21(24)25)27-19(15)13-16/h3-13H,2H2,1H3,(H,24,25)
InChIKeySDTSADGICBRMFR-UHFFFAOYSA-N
XLogP6.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.90
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1-chloro-1-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-(1-chloro-1-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid (CID 90080014) is 6-(1-chloro-1-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-(1-chloro-1-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-(1-chloro-1-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid is CCC(Cl)(Oc1cccc2ccccc12)c1ccc2cc(C(=O)O)sc2c1.
What is the InChIKey of 6-(1-chloro-1-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is SDTSADGICBRMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClO3S/c1-2-22(23,26-18-9-5-7-14-6-3-4-8-17(14)18)16-11-10-15-12-20(21(24)25)27-19(15)13-16/h3-13H,2H2,1H3,(H,24,25).
What are the key properties of 6-(1-chloro-1-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid?
6-(1-chloro-1-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 396.90 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-chloro-1-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 90080014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).