4-(4-chloro-3,5-difluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid

C20H10ClF2N3O3S — CID 53379757

IUPAC4-(4-chloro-3,5-difluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2cc(F)c(Cl)c(F)c2)c1C(=O)O)c1cnc2ccccc2n1
InChIInChI=1S/C20H10ClF2N3O3S/c21-17-11(22)5-9(6-12(17)23)10-8-30-19(16(10)20(28)29)26-18(27)15-7-24-13-3-1-2-4-14(13)25-15/h1-8H,(H,26,27)(H,28,29)
InChIKeySNCYHBLAGNBQJS-UHFFFAOYSA-N
MW445.83 g/mol
LogP5.24
Rot. Bonds4

About 4-(4-chloro-3,5-difluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid

4-(4-chloro-3,5-difluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 53379757) has the molecular formula C20H10ClF2N3O3S and a molecular weight of 445.83 g/mol. Its IUPAC name is 4-(4-chloro-3,5-difluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chloro-3,5-difluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid
PubChem CID53379757
Molecular FormulaC20H10ClF2N3O3S
Molecular Weight445.83 g/mol
Exact Mass445.01
IUPAC Name4-(4-chloro-3,5-difluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2cc(F)c(Cl)c(F)c2)c1C(=O)O)c1cnc2ccccc2n1
InChIInChI=1S/C20H10ClF2N3O3S/c21-17-11(22)5-9(6-12(17)23)10-8-30-19(16(10)20(28)29)26-18(27)15-7-24-13-3-1-2-4-14(13)25-15/h1-8H,(H,26,27)(H,28,29)
InChIKeySNCYHBLAGNBQJS-UHFFFAOYSA-N
XLogP5.24
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.83
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3,5-difluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chloro-3,5-difluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid (CID 53379757) is 4-(4-chloro-3,5-difluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chloro-3,5-difluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chloro-3,5-difluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid is O=C(Nc1scc(-c2cc(F)c(Cl)c(F)c2)c1C(=O)O)c1cnc2ccccc2n1.
What is the InChIKey of 4-(4-chloro-3,5-difluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is SNCYHBLAGNBQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClF2N3O3S/c21-17-11(22)5-9(6-12(17)23)10-8-30-19(16(10)20(28)29)26-18(27)15-7-24-13-3-1-2-4-14(13)25-15/h1-8H,(H,26,27)(H,28,29).
What are the key properties of 4-(4-chloro-3,5-difluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid?
4-(4-chloro-3,5-difluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 445.83 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3,5-difluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 53379757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).