4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid

C20H11ClFN3O3S — CID 53379656

IUPAC4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)c(F)c2)c1C(=O)O)c1cnc2ccccc2n1
InChIInChI=1S/C20H11ClFN3O3S/c21-12-6-5-10(7-13(12)22)11-9-29-19(17(11)20(27)28)25-18(26)16-8-23-14-3-1-2-4-15(14)24-16/h1-9H,(H,25,26)(H,27,28)
InChIKeyKSMVSOXBMDDFTD-UHFFFAOYSA-N
MW427.84 g/mol
LogP5.10
Rot. Bonds4

About 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid

4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 53379656) has the molecular formula C20H11ClFN3O3S and a molecular weight of 427.84 g/mol. Its IUPAC name is 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid
PubChem CID53379656
Molecular FormulaC20H11ClFN3O3S
Molecular Weight427.84 g/mol
Exact Mass427.02
IUPAC Name4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)c(F)c2)c1C(=O)O)c1cnc2ccccc2n1
InChIInChI=1S/C20H11ClFN3O3S/c21-12-6-5-10(7-13(12)22)11-9-29-19(17(11)20(27)28)25-18(26)16-8-23-14-3-1-2-4-15(14)24-16/h1-9H,(H,25,26)(H,27,28)
InChIKeyKSMVSOXBMDDFTD-UHFFFAOYSA-N
XLogP5.10
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.84
LogP ≤ 55.10
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-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid (CID 53379656) is 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccc(Cl)c(F)c2)c1C(=O)O)c1cnc2ccccc2n1.
What is the InChIKey of 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is KSMVSOXBMDDFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClFN3O3S/c21-12-6-5-10(7-13(12)22)11-9-29-19(17(11)20(27)28)25-18(26)16-8-23-14-3-1-2-4-15(14)24-16/h1-9H,(H,25,26)(H,27,28).
What are the key properties of 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid?
4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 427.84 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 53379656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).