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

C21H14FN3O3S — CID 53379755

IUPAC4-(2-fluoro-4-methylphenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3cnc4ccccc4n3)c2C(=O)O)c(F)c1
InChIInChI=1S/C21H14FN3O3S/c1-11-6-7-12(14(22)8-11)13-10-29-20(18(13)21(27)28)25-19(26)17-9-23-15-4-2-3-5-16(15)24-17/h2-10H,1H3,(H,25,26)(H,27,28)
InChIKeyBBAAIDVDZFZTIH-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.76
Rot. Bonds4

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

4-(2-fluoro-4-methylphenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 53379755) has the molecular formula C21H14FN3O3S and a molecular weight of 407.43 g/mol. Its IUPAC name is 4-(2-fluoro-4-methylphenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-fluoro-4-methylphenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid
PubChem CID53379755
Molecular FormulaC21H14FN3O3S
Molecular Weight407.43 g/mol
Exact Mass407.07
IUPAC Name4-(2-fluoro-4-methylphenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3cnc4ccccc4n3)c2C(=O)O)c(F)c1
InChIInChI=1S/C21H14FN3O3S/c1-11-6-7-12(14(22)8-11)13-10-29-20(18(13)21(27)28)25-19(26)17-9-23-15-4-2-3-5-16(15)24-17/h2-10H,1H3,(H,25,26)(H,27,28)
InChIKeyBBAAIDVDZFZTIH-UHFFFAOYSA-N
XLogP4.76
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.76
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-fluoro-4-methylphenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4-(2-fluoro-4-methylphenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid (CID 53379755) is 4-(2-fluoro-4-methylphenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(2-fluoro-4-methylphenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(2-fluoro-4-methylphenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)c3cnc4ccccc4n3)c2C(=O)O)c(F)c1.
What is the InChIKey of 4-(2-fluoro-4-methylphenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is BBAAIDVDZFZTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O3S/c1-11-6-7-12(14(22)8-11)13-10-29-20(18(13)21(27)28)25-19(26)17-9-23-15-4-2-3-5-16(15)24-17/h2-10H,1H3,(H,25,26)(H,27,28).
What are the key properties of 4-(2-fluoro-4-methylphenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid?
4-(2-fluoro-4-methylphenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 407.43 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methylphenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 53379755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).