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

C21H13F2N3O3S — CID 53379758

IUPAC4-(2,3-difluoro-4-methylphenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3cnc4ccccc4n3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C21H13F2N3O3S/c1-10-6-7-11(18(23)17(10)22)12-9-30-20(16(12)21(28)29)26-19(27)15-8-24-13-4-2-3-5-14(13)25-15/h2-9H,1H3,(H,26,27)(H,28,29)
InChIKeyXUUUZHKBFSVXCD-UHFFFAOYSA-N
MW425.42 g/mol
LogP4.90
Rot. Bonds4

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

4-(2,3-difluoro-4-methylphenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 53379758) has the molecular formula C21H13F2N3O3S and a molecular weight of 425.42 g/mol. Its IUPAC name is 4-(2,3-difluoro-4-methylphenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-difluoro-4-methylphenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid
PubChem CID53379758
Molecular FormulaC21H13F2N3O3S
Molecular Weight425.42 g/mol
Exact Mass425.06
IUPAC Name4-(2,3-difluoro-4-methylphenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3cnc4ccccc4n3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C21H13F2N3O3S/c1-10-6-7-11(18(23)17(10)22)12-9-30-20(16(12)21(28)29)26-19(27)15-8-24-13-4-2-3-5-14(13)25-15/h2-9H,1H3,(H,26,27)(H,28,29)
InChIKeyXUUUZHKBFSVXCD-UHFFFAOYSA-N
XLogP4.90
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid (CID 53379758) is 4-(2,3-difluoro-4-methylphenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(2,3-difluoro-4-methylphenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(2,3-difluoro-4-methylphenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)c3cnc4ccccc4n3)c2C(=O)O)c(F)c1F.
What is the InChIKey of 4-(2,3-difluoro-4-methylphenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is XUUUZHKBFSVXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2N3O3S/c1-10-6-7-11(18(23)17(10)22)12-9-30-20(16(12)21(28)29)26-19(27)15-8-24-13-4-2-3-5-14(13)25-15/h2-9H,1H3,(H,26,27)(H,28,29).
What are the key properties of 4-(2,3-difluoro-4-methylphenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid?
4-(2,3-difluoro-4-methylphenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 425.42 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluoro-4-methylphenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 53379758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).