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

C14H16O4S2 — CID 63858102

IUPAC3-(3-methoxypropylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
SMILESCOCCCS(=O)Cc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C14H16O4S2/c1-18-7-4-8-20(17)9-11-10-5-2-3-6-12(10)19-13(11)14(15)16/h2-3,5-6H,4,7-9H2,1H3,(H,15,16)
InChIKeyGRQPLAFKWKQQEU-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.88
Rot. Bonds7

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

3-(3-methoxypropylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 63858102) has the molecular formula C14H16O4S2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 3-(3-methoxypropylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-methoxypropylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID63858102
Molecular FormulaC14H16O4S2
Molecular Weight312.41 g/mol
Exact Mass312.05
IUPAC Name3-(3-methoxypropylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
SMILESCOCCCS(=O)Cc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C14H16O4S2/c1-18-7-4-8-20(17)9-11-10-5-2-3-6-12(10)19-13(11)14(15)16/h2-3,5-6H,4,7-9H2,1H3,(H,15,16)
InChIKeyGRQPLAFKWKQQEU-UHFFFAOYSA-N
XLogP2.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 43332567
3-(propan-2-ylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
CID 61303976
4-fluoro-3-(2-methoxyethylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
CID 61304368
3-pentyl-1-benzothiophene-2-carboxylic acid
CID 82364876
3-(heptoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 43332572
3-(3-oxobutyl)-1-benzothiophene-2-carboxylic acid
CID 82364901
3-(phenylmethoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 43155275
3-(3-phenoxypropoxy)-1-benzothiophene-2-carboxylic acid
CID 69121464
3-prop-2-enyl-1-benzothiophene-2-carboxylic acid
CID 82364874
methyl 2-[2-(3-methoxypropylsulfinylmethyl)phenyl]acetate
CID 115463281
methyl 3-(aminomethyl)-1-benzothiophene-2-carboxylate
CID 50988559
3-[(4-methoxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43373071

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(3-methoxypropylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid (CID 63858102) is 3-(3-methoxypropylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(3-methoxypropylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(3-methoxypropylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid is COCCCS(=O)Cc1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-(3-methoxypropylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is GRQPLAFKWKQQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S2/c1-18-7-4-8-20(17)9-11-10-5-2-3-6-12(10)19-13(11)14(15)16/h2-3,5-6H,4,7-9H2,1H3,(H,15,16).
What are the key properties of 3-(3-methoxypropylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid?
3-(3-methoxypropylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 312.41 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 63858102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).