5-(2,2-dimethyl-3H-1-benzofuran-5-yl)thiophene-3-carboxylic acid

C15H14O3S — CID 79684700

IUPAC5-(2,2-dimethyl-3H-1-benzofuran-5-yl)thiophene-3-carboxylic acid
SMILESCC1(C)Cc2cc(-c3cc(C(=O)O)cs3)ccc2O1
InChIInChI=1S/C15H14O3S/c1-15(2)7-10-5-9(3-4-12(10)18-15)13-6-11(8-19-13)14(16)17/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyNPNNHIQFJLCWGJ-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.83
Rot. Bonds2

About 5-(2,2-dimethyl-3H-1-benzofuran-5-yl)thiophene-3-carboxylic acid

5-(2,2-dimethyl-3H-1-benzofuran-5-yl)thiophene-3-carboxylic acid (PubChem CID 79684700) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is 5-(2,2-dimethyl-3H-1-benzofuran-5-yl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,2-dimethyl-3H-1-benzofuran-5-yl)thiophene-3-carboxylic acid
PubChem CID79684700
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name5-(2,2-dimethyl-3H-1-benzofuran-5-yl)thiophene-3-carboxylic acid
SMILESCC1(C)Cc2cc(-c3cc(C(=O)O)cs3)ccc2O1
InChIInChI=1S/C15H14O3S/c1-15(2)7-10-5-9(3-4-12(10)18-15)13-6-11(8-19-13)14(16)17/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyNPNNHIQFJLCWGJ-UHFFFAOYSA-N
XLogP3.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4H-thieno[3,2-c]chromene-2-carboxylic acid
CID 2113888
2-(2-Thiophenecarboxy)benzoic acid
CID 65838
2-(4-Methoxy-3-Thiophen-2-Yl-Phenyl)ethanoic Acid
CID 118703104
2-(4-Methoxy-3-Thiophen-3-Yl-Phenyl)ethanoic Acid
CID 118703105
3-(4-Butoxyphenyl)-3-(thiophen-2-yl)propanoic acid
CID 16737695
2-[5-(4-methoxybenzoyl)thiophen-2-yl]acetic Acid
CID 3509505
(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofuran-5-yl)-thiophen-2-yl-methanone
CID 10757665
6-fluoro-8-methyl-4H-thieno[3,2-c]chromene-2-carboxylic acid
CID 127027976
4-(4-Methoxyphenyl)-5-methylthiophene-2-carboxylic acid
CID 3865966
4-Acetylphenyl 2-thiophenecarboxylate
CID 766060
6-(5-Acetylthiophen-2-yl)chromen-2-one
CID 134146863
2H-1-Benzopyran-2-one, 6-(3-methyl-2-thienyl)-
CID 134149996

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethyl-3H-1-benzofuran-5-yl)thiophene-3-carboxylic acid?
The IUPAC name of 5-(2,2-dimethyl-3H-1-benzofuran-5-yl)thiophene-3-carboxylic acid (CID 79684700) is 5-(2,2-dimethyl-3H-1-benzofuran-5-yl)thiophene-3-carboxylic acid.
What is the SMILES notation for 5-(2,2-dimethyl-3H-1-benzofuran-5-yl)thiophene-3-carboxylic acid?
The canonical SMILES for 5-(2,2-dimethyl-3H-1-benzofuran-5-yl)thiophene-3-carboxylic acid is CC1(C)Cc2cc(-c3cc(C(=O)O)cs3)ccc2O1.
What is the InChIKey of 5-(2,2-dimethyl-3H-1-benzofuran-5-yl)thiophene-3-carboxylic acid?
The InChIKey is NPNNHIQFJLCWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S/c1-15(2)7-10-5-9(3-4-12(10)18-15)13-6-11(8-19-13)14(16)17/h3-6,8H,7H2,1-2H3,(H,16,17).
What are the key properties of 5-(2,2-dimethyl-3H-1-benzofuran-5-yl)thiophene-3-carboxylic acid?
5-(2,2-dimethyl-3H-1-benzofuran-5-yl)thiophene-3-carboxylic acid has a molecular weight of 274.34 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethyl-3H-1-benzofuran-5-yl)thiophene-3-carboxylic acid is sourced from PubChem (CID 79684700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).