2-(2,3-difluoro-4-methylphenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid

C20H11F3N2O4S — CID 58191159

IUPAC2-(2,3-difluoro-4-methylphenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2scc(NC(=O)c3nc4c(F)cccc4o3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C20H11F3N2O4S/c1-8-5-6-9(15(23)14(8)22)17-13(20(27)28)11(7-30-17)24-18(26)19-25-16-10(21)3-2-4-12(16)29-19/h2-7H,1H3,(H,24,26)(H,27,28)
InChIKeyCVEYRXJDWWRQAN-UHFFFAOYSA-N
MW432.38 g/mol
LogP5.23
Rot. Bonds4

About 2-(2,3-difluoro-4-methylphenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid

2-(2,3-difluoro-4-methylphenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 58191159) has the molecular formula C20H11F3N2O4S and a molecular weight of 432.38 g/mol. Its IUPAC name is 2-(2,3-difluoro-4-methylphenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-difluoro-4-methylphenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID58191159
Molecular FormulaC20H11F3N2O4S
Molecular Weight432.38 g/mol
Exact Mass432.04
IUPAC Name2-(2,3-difluoro-4-methylphenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2scc(NC(=O)c3nc4c(F)cccc4o3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C20H11F3N2O4S/c1-8-5-6-9(15(23)14(8)22)17-13(20(27)28)11(7-30-17)24-18(26)19-25-16-10(21)3-2-4-12(16)29-19/h2-7H,1H3,(H,24,26)(H,27,28)
InChIKeyCVEYRXJDWWRQAN-UHFFFAOYSA-N
XLogP5.23
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.38
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoro-4-methylphenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-(2,3-difluoro-4-methylphenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 58191159) is 2-(2,3-difluoro-4-methylphenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(2,3-difluoro-4-methylphenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(2,3-difluoro-4-methylphenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid is Cc1ccc(-c2scc(NC(=O)c3nc4c(F)cccc4o3)c2C(=O)O)c(F)c1F.
What is the InChIKey of 2-(2,3-difluoro-4-methylphenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is CVEYRXJDWWRQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N2O4S/c1-8-5-6-9(15(23)14(8)22)17-13(20(27)28)11(7-30-17)24-18(26)19-25-16-10(21)3-2-4-12(16)29-19/h2-7H,1H3,(H,24,26)(H,27,28).
What are the key properties of 2-(2,3-difluoro-4-methylphenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
2-(2,3-difluoro-4-methylphenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 432.38 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluoro-4-methylphenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 58191159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).