3-(heptoxymethyl)-1-benzothiophene-2-carboxylic acid

C17H22O3S — CID 43332572

IUPAC3-(heptoxymethyl)-1-benzothiophene-2-carboxylic acid
SMILESCCCCCCCOCc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C17H22O3S/c1-2-3-4-5-8-11-20-12-14-13-9-6-7-10-15(13)21-16(14)17(18)19/h6-7,9-10H,2-5,8,11-12H2,1H3,(H,18,19)
InChIKeyAXDKMTNVJHMEST-UHFFFAOYSA-N
MW306.43 g/mol
LogP5.09
Rot. Bonds9

About 3-(heptoxymethyl)-1-benzothiophene-2-carboxylic acid

3-(heptoxymethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 43332572) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-(heptoxymethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(heptoxymethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID43332572
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name3-(heptoxymethyl)-1-benzothiophene-2-carboxylic acid
SMILESCCCCCCCOCc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C17H22O3S/c1-2-3-4-5-8-11-20-12-14-13-9-6-7-10-15(13)21-16(14)17(18)19/h6-7,9-10H,2-5,8,11-12H2,1H3,(H,18,19)
InChIKeyAXDKMTNVJHMEST-UHFFFAOYSA-N
XLogP5.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.43
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(heptoxymethyl)-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

3-(2-methoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 43332567
3-pentyl-1-benzothiophene-2-carboxylic acid
CID 82364876
N-[[3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
CID 62450074
3-(butylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid
CID 43615621
3-(oxetan-3-yloxymethyl)-1-benzothiophene-2-carboxylic acid
CID 102605350
3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophene-2-carboxylic acid
CID 66277564
3-(3-oxobutyl)-1-benzothiophene-2-carboxylic acid
CID 82364901
3-(3-methoxypropylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
CID 63858102
4-fluoro-3-(2-propoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 63684316
3-[(4-methoxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43373071
3-butyl-1-benzothiophene-2-carbonyl chloride
CID 82364907
3-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1-benzothiophene-2-carboxylic acid
CID 106238437

Frequently Asked Questions

What is the IUPAC name of 3-(heptoxymethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(heptoxymethyl)-1-benzothiophene-2-carboxylic acid (CID 43332572) is 3-(heptoxymethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(heptoxymethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(heptoxymethyl)-1-benzothiophene-2-carboxylic acid is CCCCCCCOCc1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-(heptoxymethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is AXDKMTNVJHMEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3S/c1-2-3-4-5-8-11-20-12-14-13-9-6-7-10-15(13)21-16(14)17(18)19/h6-7,9-10H,2-5,8,11-12H2,1H3,(H,18,19).
What are the key properties of 3-(heptoxymethyl)-1-benzothiophene-2-carboxylic acid?
3-(heptoxymethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 306.43 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(heptoxymethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 43332572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).