3-[(3-bromo-4-methoxyphenyl)methoxy]thiophene-2-carboxylic acid

C13H11BrO4S — CID 63336501

IUPAC3-[(3-bromo-4-methoxyphenyl)methoxy]thiophene-2-carboxylic acid
SMILESCOc1ccc(COc2ccsc2C(=O)O)cc1Br
InChIInChI=1S/C13H11BrO4S/c1-17-10-3-2-8(6-9(10)14)7-18-11-4-5-19-12(11)13(15)16/h2-6H,7H2,1H3,(H,15,16)
InChIKeyOETOXYUHZQWKMP-UHFFFAOYSA-N
MW343.20 g/mol
LogP3.80
Rot. Bonds5

About 3-[(3-bromo-4-methoxyphenyl)methoxy]thiophene-2-carboxylic acid

3-[(3-bromo-4-methoxyphenyl)methoxy]thiophene-2-carboxylic acid (PubChem CID 63336501) has the molecular formula C13H11BrO4S and a molecular weight of 343.20 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxyphenyl)methoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxyphenyl)methoxy]thiophene-2-carboxylic acid
PubChem CID63336501
Molecular FormulaC13H11BrO4S
Molecular Weight343.20 g/mol
Exact Mass341.96
IUPAC Name3-[(3-bromo-4-methoxyphenyl)methoxy]thiophene-2-carboxylic acid
SMILESCOc1ccc(COc2ccsc2C(=O)O)cc1Br
InChIInChI=1S/C13H11BrO4S/c1-17-10-3-2-8(6-9(10)14)7-18-11-4-5-19-12(11)13(15)16/h2-6H,7H2,1H3,(H,15,16)
InChIKeyOETOXYUHZQWKMP-UHFFFAOYSA-N
XLogP3.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,4-dimethylphenyl)methoxy]thiophene-2-carboxylic acid
CID 63336500
3-[(4-methoxy-3-nitrophenyl)methoxy]thiophene-2-carboxylic acid
CID 63338048
4-[(3-bromo-4-methoxyphenyl)methoxy]-3-methoxybenzoic acid
CID 45397817
3-[(2-bromo-5-methoxyphenyl)methoxy]thiophene-2-carboxylic acid
CID 65322037
3-[(5-fluoro-2-methoxyphenyl)methoxy]thiophene-2-carboxylic acid
CID 63336092
2-[(3-bromo-4-methoxyphenyl)methoxy]-5-fluorobenzoic acid
CID 115297973
3-[(4,5-dimethoxy-2-methylphenyl)methoxy]thiophene-2-carboxylic acid
CID 63338580
3-[(3-bromo-4-methoxyphenyl)methoxy]-6-methylpyridine-2-carboxylic acid
CID 79156646
2-[(3-bromo-4-methoxyphenyl)methoxy]-4-chlorobenzoic acid
CID 45286799
2-(3-bromo-4-methoxyphenyl)-1-(3-ethylthiophen-2-yl)ethanone
CID 114964644
3-[(3-bromo-4-methoxyphenyl)methoxy]benzoic acid
CID 45286749
2-[(3-bromo-4-methoxyphenyl)methoxy]-3-fluorobenzoic acid
CID 115956053

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methoxy]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methoxy]thiophene-2-carboxylic acid (CID 63336501) is 3-[(3-bromo-4-methoxyphenyl)methoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-bromo-4-methoxyphenyl)methoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-bromo-4-methoxyphenyl)methoxy]thiophene-2-carboxylic acid is COc1ccc(COc2ccsc2C(=O)O)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methoxyphenyl)methoxy]thiophene-2-carboxylic acid?
The InChIKey is OETOXYUHZQWKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO4S/c1-17-10-3-2-8(6-9(10)14)7-18-11-4-5-19-12(11)13(15)16/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 3-[(3-bromo-4-methoxyphenyl)methoxy]thiophene-2-carboxylic acid?
3-[(3-bromo-4-methoxyphenyl)methoxy]thiophene-2-carboxylic acid has a molecular weight of 343.20 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methoxyphenyl)methoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 63336501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).