3-(methoxymethyl)-1-benzothiophene-7-carboxylic acid

C11H10O3S — CID 117181648

IUPAC3-(methoxymethyl)-1-benzothiophene-7-carboxylic acid
SMILESCOCc1csc2c(C(=O)O)cccc12
InChIInChI=1S/C11H10O3S/c1-14-5-7-6-15-10-8(7)3-2-4-9(10)11(12)13/h2-4,6H,5H2,1H3,(H,12,13)
InChIKeyBFVZSNWGZOAPRA-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.75
Rot. Bonds3

About 3-(methoxymethyl)-1-benzothiophene-7-carboxylic acid

3-(methoxymethyl)-1-benzothiophene-7-carboxylic acid (PubChem CID 117181648) has the molecular formula C11H10O3S and a molecular weight of 222.26 g/mol. Its IUPAC name is 3-(methoxymethyl)-1-benzothiophene-7-carboxylic acid.

Molecular Properties

Compound Name3-(methoxymethyl)-1-benzothiophene-7-carboxylic acid
PubChem CID117181648
Molecular FormulaC11H10O3S
Molecular Weight222.26 g/mol
Exact Mass222.04
IUPAC Name3-(methoxymethyl)-1-benzothiophene-7-carboxylic acid
SMILESCOCc1csc2c(C(=O)O)cccc12
InChIInChI=1S/C11H10O3S/c1-14-5-7-6-15-10-8(7)3-2-4-9(10)11(12)13/h2-4,6H,5H2,1H3,(H,12,13)
InChIKeyBFVZSNWGZOAPRA-UHFFFAOYSA-N
XLogP2.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-fluorophenoxy)methyl]-1-benzothiophene-7-carboxylic acid
CID 117181633
3-methylsulfanyl-1-benzothiophene-7-carboxylic acid
CID 18784106
3-(methoxymethyl)naphthalene-2-carboxylic acid
CID 132596930
methoxymethylbenzene;2-(methoxymethyl)benzoic acid
CID 175486457
3-ethyl-2-(methoxymethyl)benzoic acid
CID 177243799
7-methyl-1-benzothiophene-3-carboxylic acid
CID 83818151
3-(methoxymethyl)-1-benzofuran-4-carboxylic acid
CID 117170513
7-(aminomethyl)-1-benzothiophene-3-carboxylic acid
CID 84779591
3-methoxy-2-(methoxymethyl)benzoic acid
CID 59838599
2-[2-methoxy-3-(methoxymethyl)phenyl]acetic acid
CID 83884874
3-(hydroxymethyl)-1-benzothiophene-4-carboxylic acid
CID 117171039
2-hydroxy-3,4-bis(methoxymethyl)benzoic acid
CID 174584016

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-1-benzothiophene-7-carboxylic acid?
The IUPAC name of 3-(methoxymethyl)-1-benzothiophene-7-carboxylic acid (CID 117181648) is 3-(methoxymethyl)-1-benzothiophene-7-carboxylic acid.
What is the SMILES notation for 3-(methoxymethyl)-1-benzothiophene-7-carboxylic acid?
The canonical SMILES for 3-(methoxymethyl)-1-benzothiophene-7-carboxylic acid is COCc1csc2c(C(=O)O)cccc12.
What is the InChIKey of 3-(methoxymethyl)-1-benzothiophene-7-carboxylic acid?
The InChIKey is BFVZSNWGZOAPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S/c1-14-5-7-6-15-10-8(7)3-2-4-9(10)11(12)13/h2-4,6H,5H2,1H3,(H,12,13).
What are the key properties of 3-(methoxymethyl)-1-benzothiophene-7-carboxylic acid?
3-(methoxymethyl)-1-benzothiophene-7-carboxylic acid has a molecular weight of 222.26 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-1-benzothiophene-7-carboxylic acid is sourced from PubChem (CID 117181648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).