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

C23H20O3S — CID 90085622

IUPAC6-methyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid
SMILESCc1ccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)sc2c1
InChIInChI=1S/C23H20O3S/c1-15-11-12-18-19(22(23(24)25)27-21(18)14-15)9-5-13-26-20-10-4-7-16-6-2-3-8-17(16)20/h2-4,6-8,10-12,14H,5,9,13H2,1H3,(H,24,25)
InChIKeySKGNBEPGBAXHJU-UHFFFAOYSA-N
MW376.48 g/mol
LogP6.07
Rot. Bonds6

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

6-methyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 90085622) has the molecular formula C23H20O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 6-methyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-methyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid
PubChem CID90085622
Molecular FormulaC23H20O3S
Molecular Weight376.48 g/mol
Exact Mass376.11
IUPAC Name6-methyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid
SMILESCc1ccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)sc2c1
InChIInChI=1S/C23H20O3S/c1-15-11-12-18-19(22(23(24)25)27-21(18)14-15)9-5-13-26-20-10-4-7-16-6-2-3-8-17(16)20/h2-4,6-8,10-12,14H,5,9,13H2,1H3,(H,24,25)
InChIKeySKGNBEPGBAXHJU-UHFFFAOYSA-N
XLogP6.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 56.07
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-Fluoro-3-(2,4,5-trifluoro-3-methoxyphenyl)benzo[b]thiophene-2-carboxylic Acid
CID 168780899
7-methoxy-4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid
CID 3691174
Acrylic acid derivative, 15
CID 23017746
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
(E)-3-[4-(3,5-Diisopropyl-2-propoxy-phenyl)-benzo[b]thiophen-2-yl]-but-2-enoic acid
CID 10137940
3-{2-[5-(2-Benzyloxy-phenyl)-thiophen-3-yl]-phenyl}-propionic acid
CID 10158725
(E)-3-[4-(2-Ethoxy-3,5-diisopropyl-phenyl)-benzo[b]thiophen-2-yl]-but-2-enoic acid
CID 10273807
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
7-(2,6-Dimethylbenzyloxy)-4-(thiophen-3-yl)-2-naphthoic acid
CID 54581994

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-methyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid (CID 90085622) is 6-methyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-methyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-methyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid is Cc1ccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)sc2c1.
What is the InChIKey of 6-methyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is SKGNBEPGBAXHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O3S/c1-15-11-12-18-19(22(23(24)25)27-21(18)14-15)9-5-13-26-20-10-4-7-16-6-2-3-8-17(16)20/h2-4,6-8,10-12,14H,5,9,13H2,1H3,(H,24,25).
What are the key properties of 6-methyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid?
6-methyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 376.48 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 90085622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).