2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,5-dimethylpyrazol-3-yl)thiophene-3-carboxylic acid

C20H16N2O4S — CID 58337780

IUPAC2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,5-dimethylpyrazol-3-yl)thiophene-3-carboxylic acid
SMILESCc1cc(-c2csc(CC(=O)c3cc4ccccc4o3)c2C(=O)O)n(C)n1
InChIInChI=1S/C20H16N2O4S/c1-11-7-14(22(2)21-11)13-10-27-18(19(13)20(24)25)9-15(23)17-8-12-5-3-4-6-16(12)26-17/h3-8,10H,9H2,1-2H3,(H,24,25)
InChIKeyAOHVKWMSSUHSTO-UHFFFAOYSA-N
MW380.43 g/mol
LogP4.33
Rot. Bonds5

About 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,5-dimethylpyrazol-3-yl)thiophene-3-carboxylic acid

2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,5-dimethylpyrazol-3-yl)thiophene-3-carboxylic acid (PubChem CID 58337780) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,5-dimethylpyrazol-3-yl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,5-dimethylpyrazol-3-yl)thiophene-3-carboxylic acid
PubChem CID58337780
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Name2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,5-dimethylpyrazol-3-yl)thiophene-3-carboxylic acid
SMILESCc1cc(-c2csc(CC(=O)c3cc4ccccc4o3)c2C(=O)O)n(C)n1
InChIInChI=1S/C20H16N2O4S/c1-11-7-14(22(2)21-11)13-10-27-18(19(13)20(24)25)9-15(23)17-8-12-5-3-4-6-16(12)26-17/h3-8,10H,9H2,1-2H3,(H,24,25)
InChIKeyAOHVKWMSSUHSTO-UHFFFAOYSA-N
XLogP4.33
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,5-dimethylpyrazol-3-yl)thiophene-3-carboxylic acid with MolForge

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Related Compounds

2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid
CID 58337842
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid
CID 58337878
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid
CID 58295311
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(1H-indol-3-yl)thiophene-3-carboxylic acid
CID 58337803
tert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylate
CID 59225732
2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
CID 58295458
4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid
CID 58191702
2-(1-benzofuran-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid
CID 2360560
1-(1-benzofuran-2-yl)-2-(6-methoxy-3-pyridinyl)ethanone
CID 114725771
1-(1-benzofuran-2-yl)-2-(methylamino)ethanone;ethane
CID 171632781
5-(2,5-dimethylpyrazol-3-yl)furan-2-carboxylic acid
CID 97034386
1-(1-benzofuran-2-yl)-1-(2,5-dimethylpyrazol-3-yl)-N-methylmethanamine
CID 105184868

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,5-dimethylpyrazol-3-yl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,5-dimethylpyrazol-3-yl)thiophene-3-carboxylic acid (CID 58337780) is 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,5-dimethylpyrazol-3-yl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,5-dimethylpyrazol-3-yl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,5-dimethylpyrazol-3-yl)thiophene-3-carboxylic acid is Cc1cc(-c2csc(CC(=O)c3cc4ccccc4o3)c2C(=O)O)n(C)n1.
What is the InChIKey of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,5-dimethylpyrazol-3-yl)thiophene-3-carboxylic acid?
The InChIKey is AOHVKWMSSUHSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c1-11-7-14(22(2)21-11)13-10-27-18(19(13)20(24)25)9-15(23)17-8-12-5-3-4-6-16(12)26-17/h3-8,10H,9H2,1-2H3,(H,24,25).
What are the key properties of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,5-dimethylpyrazol-3-yl)thiophene-3-carboxylic acid?
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,5-dimethylpyrazol-3-yl)thiophene-3-carboxylic acid has a molecular weight of 380.43 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,5-dimethylpyrazol-3-yl)thiophene-3-carboxylic acid is sourced from PubChem (CID 58337780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).