4-(1,3-benzoxazole-2-carbonylamino)-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid

C20H12F2N2O4S — CID 51035123

IUPAC4-(1,3-benzoxazole-2-carbonylamino)-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2scc(NC(=O)c3nc4ccccc4o3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C20H12F2N2O4S/c1-9-6-7-10(16(22)15(9)21)17-14(20(26)27)12(8-29-17)23-18(25)19-24-11-4-2-3-5-13(11)28-19/h2-8H,1H3,(H,23,25)(H,26,27)
InChIKeySGQUDSHJKAGFSY-UHFFFAOYSA-N
MW414.39 g/mol
LogP5.09
Rot. Bonds4

About 4-(1,3-benzoxazole-2-carbonylamino)-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid

4-(1,3-benzoxazole-2-carbonylamino)-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid (PubChem CID 51035123) has the molecular formula C20H12F2N2O4S and a molecular weight of 414.39 g/mol. Its IUPAC name is 4-(1,3-benzoxazole-2-carbonylamino)-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzoxazole-2-carbonylamino)-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid
PubChem CID51035123
Molecular FormulaC20H12F2N2O4S
Molecular Weight414.39 g/mol
Exact Mass414.05
IUPAC Name4-(1,3-benzoxazole-2-carbonylamino)-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2scc(NC(=O)c3nc4ccccc4o3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C20H12F2N2O4S/c1-9-6-7-10(16(22)15(9)21)17-14(20(26)27)12(8-29-17)23-18(25)19-24-11-4-2-3-5-13(11)28-19/h2-8H,1H3,(H,23,25)(H,26,27)
InChIKeySGQUDSHJKAGFSY-UHFFFAOYSA-N
XLogP5.09
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.39
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazole-2-carbonylamino)-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid?
The IUPAC name of 4-(1,3-benzoxazole-2-carbonylamino)-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid (CID 51035123) is 4-(1,3-benzoxazole-2-carbonylamino)-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzoxazole-2-carbonylamino)-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(1,3-benzoxazole-2-carbonylamino)-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid is Cc1ccc(-c2scc(NC(=O)c3nc4ccccc4o3)c2C(=O)O)c(F)c1F.
What is the InChIKey of 4-(1,3-benzoxazole-2-carbonylamino)-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid?
The InChIKey is SGQUDSHJKAGFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F2N2O4S/c1-9-6-7-10(16(22)15(9)21)17-14(20(26)27)12(8-29-17)23-18(25)19-24-11-4-2-3-5-13(11)28-19/h2-8H,1H3,(H,23,25)(H,26,27).
What are the key properties of 4-(1,3-benzoxazole-2-carbonylamino)-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid?
4-(1,3-benzoxazole-2-carbonylamino)-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid has a molecular weight of 414.39 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazole-2-carbonylamino)-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 51035123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).