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

C21H11ClF2O4S — CID 58295311

IUPAC2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid
SMILESO=C(Cc1scc(-c2cc(F)c(Cl)c(F)c2)c1C(=O)O)c1cc2ccccc2o1
InChIInChI=1S/C21H11ClF2O4S/c22-20-13(23)5-11(6-14(20)24)12-9-29-18(19(12)21(26)27)8-15(25)17-7-10-3-1-2-4-16(10)28-17/h1-7,9H,8H2,(H,26,27)
InChIKeyZOKMBEKFRZWKPV-UHFFFAOYSA-N
MW432.83 g/mol
LogP6.22
Rot. Bonds5

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

2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid (PubChem CID 58295311) has the molecular formula C21H11ClF2O4S and a molecular weight of 432.83 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid
PubChem CID58295311
Molecular FormulaC21H11ClF2O4S
Molecular Weight432.83 g/mol
Exact Mass432.00
IUPAC Name2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid
SMILESO=C(Cc1scc(-c2cc(F)c(Cl)c(F)c2)c1C(=O)O)c1cc2ccccc2o1
InChIInChI=1S/C21H11ClF2O4S/c22-20-13(23)5-11(6-14(20)24)12-9-29-18(19(12)21(26)27)8-15(25)17-7-10-3-1-2-4-16(10)28-17/h1-7,9H,8H2,(H,26,27)
InChIKeyZOKMBEKFRZWKPV-UHFFFAOYSA-N
XLogP6.22
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.83
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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

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Related Compounds

2-(1-benzofuran-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid
CID 59536052
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-(1H-indol-3-yl)thiophene-3-carboxylic acid
CID 58337803
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-(2,5-dimethylpyrazol-3-yl)thiophene-3-carboxylic acid
CID 58337780
2-(1-benzofuran-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid
CID 2360560
2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-methylphenyl)thiophene-3-carboxylic acid
CID 58295540
1-(1-benzofuran-2-yl)-2-(2,3-dichlorophenyl)ethanone
CID 107307868
1-(1-benzofuran-2-yl)-2-(2-chloro-4-fluorophenyl)ethanone
CID 63091479
4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid
CID 58191702
1-(1-benzofuran-2-yl)-2-(3-chlorophenyl)ethanone
CID 55083649
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-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid (CID 58295311) is 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid is O=C(Cc1scc(-c2cc(F)c(Cl)c(F)c2)c1C(=O)O)c1cc2ccccc2o1.
What is the InChIKey of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid?
The InChIKey is ZOKMBEKFRZWKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF2O4S/c22-20-13(23)5-11(6-14(20)24)12-9-29-18(19(12)21(26)27)8-15(25)17-7-10-3-1-2-4-16(10)28-17/h1-7,9H,8H2,(H,26,27).
What are the key properties of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid?
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid has a molecular weight of 432.83 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 58295311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).