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

C20H15NO4S2 — CID 58337878

IUPAC2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid
SMILESCc1nc(C)c(-c2csc(CC(=O)c3cc4ccccc4o3)c2C(=O)O)s1
InChIInChI=1S/C20H15NO4S2/c1-10-19(27-11(2)21-10)13-9-26-17(18(13)20(23)24)8-14(22)16-7-12-5-3-4-6-15(12)25-16/h3-7,9H,8H2,1-2H3,(H,23,24)
InChIKeyONRPLYGUJSTBKB-UHFFFAOYSA-N
MW397.48 g/mol
LogP5.36
Rot. Bonds5

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

2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid (PubChem CID 58337878) has the molecular formula C20H15NO4S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid
PubChem CID58337878
Molecular FormulaC20H15NO4S2
Molecular Weight397.48 g/mol
Exact Mass397.04
IUPAC Name2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid
SMILESCc1nc(C)c(-c2csc(CC(=O)c3cc4ccccc4o3)c2C(=O)O)s1
InChIInChI=1S/C20H15NO4S2/c1-10-19(27-11(2)21-10)13-9-26-17(18(13)20(23)24)8-14(22)16-7-12-5-3-4-6-15(12)25-16/h3-7,9H,8H2,1-2H3,(H,23,24)
InChIKeyONRPLYGUJSTBKB-UHFFFAOYSA-N
XLogP5.36
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-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-(2,5-dimethylpyrazol-3-yl)thiophene-3-carboxylic acid
CID 58337780
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(1H-indol-3-yl)thiophene-3-carboxylic acid
CID 58337803
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid
CID 58295311
4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid
CID 58191702
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-benzofuran-2-carboxamide
CID 86836271
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
N-(2-methyl-1,3-thiazol-5-yl)-1-benzofuran-2-carboxamide
CID 122157547
1-(1-benzofuran-2-yl)-2-(methylamino)ethanone;ethane
CID 171632781
1-(1-benzofuran-2-yl)-2-ethoxyethanone
CID 43799572
3-amino-1-(1-benzofuran-2-yl)propan-1-one
CID 82275110

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid (CID 58337878) is 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid is Cc1nc(C)c(-c2csc(CC(=O)c3cc4ccccc4o3)c2C(=O)O)s1.
What is the InChIKey of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid?
The InChIKey is ONRPLYGUJSTBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4S2/c1-10-19(27-11(2)21-10)13-9-26-17(18(13)20(23)24)8-14(22)16-7-12-5-3-4-6-15(12)25-16/h3-7,9H,8H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid?
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid has a molecular weight of 397.48 g/mol, XLogP of 5.36, 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-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid is sourced from PubChem (CID 58337878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).