2-(2,3-difluoro-4-methylphenyl)-4-[2-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid

C22H14F3NO4S — CID 58191248

IUPAC2-(2,3-difluoro-4-methylphenyl)-4-[2-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
SMILESCc1cc2oc(C(=O)Cc3csc(-c4ccc(C)c(F)c4F)c3C(=O)O)nc2cc1F
InChIInChI=1S/C22H14F3NO4S/c1-9-3-4-12(19(25)18(9)24)20-17(22(28)29)11(8-31-20)6-15(27)21-26-14-7-13(23)10(2)5-16(14)30-21/h3-5,7-8H,6H2,1-2H3,(H,28,29)
InChIKeyYSTISMQSNPVRQD-UHFFFAOYSA-N
MW445.42 g/mol
LogP5.71
Rot. Bonds5

About 2-(2,3-difluoro-4-methylphenyl)-4-[2-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid

2-(2,3-difluoro-4-methylphenyl)-4-[2-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid (PubChem CID 58191248) has the molecular formula C22H14F3NO4S and a molecular weight of 445.42 g/mol. Its IUPAC name is 2-(2,3-difluoro-4-methylphenyl)-4-[2-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-difluoro-4-methylphenyl)-4-[2-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
PubChem CID58191248
Molecular FormulaC22H14F3NO4S
Molecular Weight445.42 g/mol
Exact Mass445.06
IUPAC Name2-(2,3-difluoro-4-methylphenyl)-4-[2-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
SMILESCc1cc2oc(C(=O)Cc3csc(-c4ccc(C)c(F)c4F)c3C(=O)O)nc2cc1F
InChIInChI=1S/C22H14F3NO4S/c1-9-3-4-12(19(25)18(9)24)20-17(22(28)29)11(8-31-20)6-15(27)21-26-14-7-13(23)10(2)5-16(14)30-21/h3-5,7-8H,6H2,1-2H3,(H,28,29)
InChIKeyYSTISMQSNPVRQD-UHFFFAOYSA-N
XLogP5.71
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.42
LogP ≤ 55.71
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-(5-fluoro-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-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid (CID 58191248) is 2-(2,3-difluoro-4-methylphenyl)-4-[2-(5-fluoro-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-(5-fluoro-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-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid is Cc1cc2oc(C(=O)Cc3csc(-c4ccc(C)c(F)c4F)c3C(=O)O)nc2cc1F.
What is the InChIKey of 2-(2,3-difluoro-4-methylphenyl)-4-[2-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
The InChIKey is YSTISMQSNPVRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3NO4S/c1-9-3-4-12(19(25)18(9)24)20-17(22(28)29)11(8-31-20)6-15(27)21-26-14-7-13(23)10(2)5-16(14)30-21/h3-5,7-8H,6H2,1-2H3,(H,28,29).
What are the key properties of 2-(2,3-difluoro-4-methylphenyl)-4-[2-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
2-(2,3-difluoro-4-methylphenyl)-4-[2-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid has a molecular weight of 445.42 g/mol, XLogP of 5.71, 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-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 58191248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).