2-(2,3-difluoro-4-methylphenyl)-4-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid

C22H15F2NO4S — CID 58191315

IUPAC2-(2,3-difluoro-4-methylphenyl)-4-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
SMILESCc1ccc2nc(C(=O)Cc3csc(-c4ccc(C)c(F)c4F)c3C(=O)O)oc2c1
InChIInChI=1S/C22H15F2NO4S/c1-10-3-6-14-16(7-10)29-21(25-14)15(26)8-12-9-30-20(17(12)22(27)28)13-5-4-11(2)18(23)19(13)24/h3-7,9H,8H2,1-2H3,(H,27,28)
InChIKeyZZPHVCNDBMIGTE-UHFFFAOYSA-N
MW427.43 g/mol
LogP5.57
Rot. Bonds5

About 2-(2,3-difluoro-4-methylphenyl)-4-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid

2-(2,3-difluoro-4-methylphenyl)-4-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid (PubChem CID 58191315) has the molecular formula C22H15F2NO4S and a molecular weight of 427.43 g/mol. Its IUPAC name is 2-(2,3-difluoro-4-methylphenyl)-4-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-difluoro-4-methylphenyl)-4-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
PubChem CID58191315
Molecular FormulaC22H15F2NO4S
Molecular Weight427.43 g/mol
Exact Mass427.07
IUPAC Name2-(2,3-difluoro-4-methylphenyl)-4-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
SMILESCc1ccc2nc(C(=O)Cc3csc(-c4ccc(C)c(F)c4F)c3C(=O)O)oc2c1
InChIInChI=1S/C22H15F2NO4S/c1-10-3-6-14-16(7-10)29-21(25-14)15(26)8-12-9-30-20(17(12)22(27)28)13-5-4-11(2)18(23)19(13)24/h3-7,9H,8H2,1-2H3,(H,27,28)
InChIKeyZZPHVCNDBMIGTE-UHFFFAOYSA-N
XLogP5.57
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.43
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoro-4-methylphenyl)-4-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-(2,3-difluoro-4-methylphenyl)-4-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid (CID 58191315) is 2-(2,3-difluoro-4-methylphenyl)-4-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(2,3-difluoro-4-methylphenyl)-4-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(2,3-difluoro-4-methylphenyl)-4-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid is Cc1ccc2nc(C(=O)Cc3csc(-c4ccc(C)c(F)c4F)c3C(=O)O)oc2c1.
What is the InChIKey of 2-(2,3-difluoro-4-methylphenyl)-4-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
The InChIKey is ZZPHVCNDBMIGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2NO4S/c1-10-3-6-14-16(7-10)29-21(25-14)15(26)8-12-9-30-20(17(12)22(27)28)13-5-4-11(2)18(23)19(13)24/h3-7,9H,8H2,1-2H3,(H,27,28).
What are the key properties of 2-(2,3-difluoro-4-methylphenyl)-4-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
2-(2,3-difluoro-4-methylphenyl)-4-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid has a molecular weight of 427.43 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluoro-4-methylphenyl)-4-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 58191315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).