3-(2,6-dimethoxyphenyl)thiophene-2-carboxylic acid

C13H12O4S — CID 116810844

IUPAC3-(2,6-dimethoxyphenyl)thiophene-2-carboxylic acid
SMILESCOc1cccc(OC)c1-c1ccsc1C(=O)O
InChIInChI=1S/C13H12O4S/c1-16-9-4-3-5-10(17-2)11(9)8-6-7-18-12(8)13(14)15/h3-7H,1-2H3,(H,14,15)
InChIKeyIKQOCHOAFQNDML-UHFFFAOYSA-N
MW264.30 g/mol
LogP3.13
Rot. Bonds4

About 3-(2,6-dimethoxyphenyl)thiophene-2-carboxylic acid

3-(2,6-dimethoxyphenyl)thiophene-2-carboxylic acid (PubChem CID 116810844) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is 3-(2,6-dimethoxyphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,6-dimethoxyphenyl)thiophene-2-carboxylic acid
PubChem CID116810844
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Name3-(2,6-dimethoxyphenyl)thiophene-2-carboxylic acid
SMILESCOc1cccc(OC)c1-c1ccsc1C(=O)O
InChIInChI=1S/C13H12O4S/c1-16-9-4-3-5-10(17-2)11(9)8-6-7-18-12(8)13(14)15/h3-7H,1-2H3,(H,14,15)
InChIKeyIKQOCHOAFQNDML-UHFFFAOYSA-N
XLogP3.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methoxy-3,5-dimethylphenyl)thiophene-2-carboxylic acid
CID 83068115
3-[(2-methoxybenzoyl)amino]thiophene-2-carboxylic acid
CID 16770599
3-[[(2-methoxyphenyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 103231846
(3-chlorothiophen-2-yl)-(2,6-dimethoxyphenyl)methanone
CID 80530097
3-(2,6-dimethoxyphenyl)pyridine-4-carboxylic acid
CID 112694211
3-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxylic acid
CID 63798219
2-methoxy-6-(2-methoxyphenyl)benzoic acid
CID 22380946
3,7-dimethoxy-1-benzothiophene-2-carboxylic acid
CID 83919270
2,2-difluoro-1-(3-methoxythiophen-2-yl)ethanone
CID 103513670
3-methoxy-2-(2-propan-2-yloxyphenyl)benzoic acid
CID 19594924
3-[4-(2-methoxyethyl)phenyl]thiophene-2-carboxylic acid
CID 63797186
3,5-dimethoxy-4-thiophen-2-ylbenzoic acid
CID 16768733

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethoxyphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(2,6-dimethoxyphenyl)thiophene-2-carboxylic acid (CID 116810844) is 3-(2,6-dimethoxyphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2,6-dimethoxyphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(2,6-dimethoxyphenyl)thiophene-2-carboxylic acid is COc1cccc(OC)c1-c1ccsc1C(=O)O.
What is the InChIKey of 3-(2,6-dimethoxyphenyl)thiophene-2-carboxylic acid?
The InChIKey is IKQOCHOAFQNDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c1-16-9-4-3-5-10(17-2)11(9)8-6-7-18-12(8)13(14)15/h3-7H,1-2H3,(H,14,15).
What are the key properties of 3-(2,6-dimethoxyphenyl)thiophene-2-carboxylic acid?
3-(2,6-dimethoxyphenyl)thiophene-2-carboxylic acid has a molecular weight of 264.30 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethoxyphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 116810844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).