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

C29H24O3S — CID 90080117

IUPAC6-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid
SMILESCc1ccccc1-c1ccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)sc2c1
InChIInChI=1S/C29H24O3S/c1-19-8-2-4-11-22(19)21-15-16-24-25(28(29(30)31)33-27(24)18-21)13-7-17-32-26-14-6-10-20-9-3-5-12-23(20)26/h2-6,8-12,14-16,18H,7,13,17H2,1H3,(H,30,31)
InChIKeyDVWDRTPBHIXPJY-UHFFFAOYSA-N
MW452.58 g/mol
LogP7.74
Rot. Bonds7

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

6-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 90080117) has the molecular formula C29H24O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 6-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid
PubChem CID90080117
Molecular FormulaC29H24O3S
Molecular Weight452.58 g/mol
Exact Mass452.14
IUPAC Name6-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid
SMILESCc1ccccc1-c1ccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)sc2c1
InChIInChI=1S/C29H24O3S/c1-19-8-2-4-11-22(19)21-15-16-24-25(28(29(30)31)33-27(24)18-21)13-7-17-32-26-14-6-10-20-9-3-5-12-23(20)26/h2-6,8-12,14-16,18H,7,13,17H2,1H3,(H,30,31)
InChIKeyDVWDRTPBHIXPJY-UHFFFAOYSA-N
XLogP7.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 57.74
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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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid (CID 90080117) is 6-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid is Cc1ccccc1-c1ccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)sc2c1.
What is the InChIKey of 6-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is DVWDRTPBHIXPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O3S/c1-19-8-2-4-11-22(19)21-15-16-24-25(28(29(30)31)33-27(24)18-21)13-7-17-32-26-14-6-10-20-9-3-5-12-23(20)26/h2-6,8-12,14-16,18H,7,13,17H2,1H3,(H,30,31).
What are the key properties of 6-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid?
6-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 452.58 g/mol, XLogP of 7.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 90080117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).