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

C22H18O3S — CID 71545164

IUPAC3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C22H18O3S/c23-22(24)21-18(17-10-3-4-13-20(17)26-21)11-6-14-25-19-12-5-8-15-7-1-2-9-16(15)19/h1-5,7-10,12-13H,6,11,14H2,(H,23,24)
InChIKeyWEKMYYBVUYSISQ-UHFFFAOYSA-N
MW362.45 g/mol
LogP5.76
Rot. Bonds6

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

3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 71545164) has the molecular formula C22H18O3S and a molecular weight of 362.45 g/mol. Its IUPAC name is 3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid
PubChem CID71545164
Molecular FormulaC22H18O3S
Molecular Weight362.45 g/mol
Exact Mass362.10
IUPAC Name3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C22H18O3S/c23-22(24)21-18(17-10-3-4-13-20(17)26-21)11-6-14-25-19-12-5-8-15-7-1-2-9-16(15)19/h1-5,7-10,12-13H,6,11,14H2,(H,23,24)
InChIKeyWEKMYYBVUYSISQ-UHFFFAOYSA-N
XLogP5.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-methoxy-4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid
CID 3691174
Acrylic acid derivative, 15
CID 23017746
3-[3-(4-Chloro-3,5-Dimethylphenoxy)propyl]-1-Benzothiophene-2-Carboxylic Acid
CID 70680245
(E)-3-[4-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205487
(E)-3-[4-[[2-(2-ethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205500
4-[2,2-Dimethyl-4-(5-methyl-thiophen-2-yl)-2H-benzo[g]chromen-7-yl]-benzoic acid
CID 9845382
3-{2-[5-(2-Benzyloxy-phenyl)-thiophen-2-yl]-phenyl}-propionic acid
CID 10112486
3-{2-[5-(2-Benzyloxy-phenyl)-thiophen-3-yl]-phenyl}-propionic acid
CID 10158725
5-[[2-(2-Naphthalenyloxy)ethyl]oxy]-alpha-oxo-2-thiopheneacetic acid
CID 15234003
3-{2-[4-(2-Benzyloxy-phenyl)-thiophen-2-yl]-phenyl}-propionic acid
CID 21362879
3-{2-[5-(2-Benzyloxy-phenyl)-thiophen-3-yl]-phenyl}-2-methyl-propionic acid
CID 21362905
7-(4-Fluoro-2,6-dimethylbenzyloxy)-4-(thiophen-3-yl)-2-naphthoic acid
CID 42628974

Frequently Asked Questions

What is the IUPAC name of 3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid (CID 71545164) is 3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2ccccc2c1CCCOc1cccc2ccccc12.
What is the InChIKey of 3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is WEKMYYBVUYSISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O3S/c23-22(24)21-18(17-10-3-4-13-20(17)26-21)11-6-14-25-19-12-5-8-15-7-1-2-9-16(15)19/h1-5,7-10,12-13H,6,11,14H2,(H,23,24).
What are the key properties of 3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid?
3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 362.45 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 71545164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).