2-[2-(methoxymethyl)phenyl]-6-oxo-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C17H16O4S — CID 130399420

IUPAC2-[2-(methoxymethyl)phenyl]-6-oxo-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCOCc1ccccc1-c1sc2c(c1C(=O)O)CCC(=O)C2
InChIInChI=1S/C17H16O4S/c1-21-9-10-4-2-3-5-12(10)16-15(17(19)20)13-7-6-11(18)8-14(13)22-16/h2-5H,6-9H2,1H3,(H,19,20)
InChIKeyFRZILIPPGYIFJN-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.32
Rot. Bonds4

About 2-[2-(methoxymethyl)phenyl]-6-oxo-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[2-(methoxymethyl)phenyl]-6-oxo-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130399420) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-[2-(methoxymethyl)phenyl]-6-oxo-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(methoxymethyl)phenyl]-6-oxo-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130399420
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Name2-[2-(methoxymethyl)phenyl]-6-oxo-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCOCc1ccccc1-c1sc2c(c1C(=O)O)CCC(=O)C2
InChIInChI=1S/C17H16O4S/c1-21-9-10-4-2-3-5-12(10)16-15(17(19)20)13-7-6-11(18)8-14(13)22-16/h2-5H,6-9H2,1H3,(H,19,20)
InChIKeyFRZILIPPGYIFJN-UHFFFAOYSA-N
XLogP3.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(methoxymethyl)phenyl]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid
CID 130398829
5-[2-(methoxymethyl)phenyl]thiophene-2-carboxylic acid
CID 54965438
2-cyclopropylsulfonyl-1-[2-[2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone
CID 161188447
5,5-dimethyl-2-[2-[(4-methylphenoxy)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239761
2-tert-butyl-5-[2-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 106511084
5,5-dimethyl-2-[2-[[methyl(3-methylbutyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399128
5,5-dimethyl-2-[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399092
2-(cyclopenten-1-yl)-6-(methoxymethyl)benzoic acid
CID 170757611
methoxymethylbenzene;2-(methoxymethyl)benzoic acid
CID 175486457
1-[2-(methoxymethyl)phenyl]piperidine-2,4-dione
CID 79516147
4-(methoxymethyl)-2-[2-(methoxymethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 114360750
2-[3-(aminomethyl)-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239945

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methoxymethyl)phenyl]-6-oxo-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[2-(methoxymethyl)phenyl]-6-oxo-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130399420) is 2-[2-(methoxymethyl)phenyl]-6-oxo-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[2-(methoxymethyl)phenyl]-6-oxo-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[2-(methoxymethyl)phenyl]-6-oxo-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is COCc1ccccc1-c1sc2c(c1C(=O)O)CCC(=O)C2.
What is the InChIKey of 2-[2-(methoxymethyl)phenyl]-6-oxo-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is FRZILIPPGYIFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S/c1-21-9-10-4-2-3-5-12(10)16-15(17(19)20)13-7-6-11(18)8-14(13)22-16/h2-5H,6-9H2,1H3,(H,19,20).
What are the key properties of 2-[2-(methoxymethyl)phenyl]-6-oxo-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[2-(methoxymethyl)phenyl]-6-oxo-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methoxymethyl)phenyl]-6-oxo-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130399420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).