2-[[3-(3,4-difluorophenyl)-6-hydroxy-7-thiophen-2-ylquinoxaline-5-carbonyl]amino]acetic acid

C21H13F2N3O4S — CID 135879637

IUPAC2-[[3-(3,4-difluorophenyl)-6-hydroxy-7-thiophen-2-ylquinoxaline-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c(-c2cccs2)cc2ncc(-c3ccc(F)c(F)c3)nc12
InChIInChI=1S/C21H13F2N3O4S/c22-12-4-3-10(6-13(12)23)15-8-24-14-7-11(16-2-1-5-31-16)20(29)18(19(14)26-15)21(30)25-9-17(27)28/h1-8,29H,9H2,(H,25,30)(H,27,28)
InChIKeyPQIVRXQNBWELJW-UHFFFAOYSA-N
MW441.42 g/mol
LogP3.82
Rot. Bonds5

About 2-[[3-(3,4-difluorophenyl)-6-hydroxy-7-thiophen-2-ylquinoxaline-5-carbonyl]amino]acetic acid

2-[[3-(3,4-difluorophenyl)-6-hydroxy-7-thiophen-2-ylquinoxaline-5-carbonyl]amino]acetic acid (PubChem CID 135879637) has the molecular formula C21H13F2N3O4S and a molecular weight of 441.42 g/mol. Its IUPAC name is 2-[[3-(3,4-difluorophenyl)-6-hydroxy-7-thiophen-2-ylquinoxaline-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(3,4-difluorophenyl)-6-hydroxy-7-thiophen-2-ylquinoxaline-5-carbonyl]amino]acetic acid
PubChem CID135879637
Molecular FormulaC21H13F2N3O4S
Molecular Weight441.42 g/mol
Exact Mass441.06
IUPAC Name2-[[3-(3,4-difluorophenyl)-6-hydroxy-7-thiophen-2-ylquinoxaline-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c(-c2cccs2)cc2ncc(-c3ccc(F)c(F)c3)nc12
InChIInChI=1S/C21H13F2N3O4S/c22-12-4-3-10(6-13(12)23)15-8-24-14-7-11(16-2-1-5-31-16)20(29)18(19(14)26-15)21(30)25-9-17(27)28/h1-8,29H,9H2,(H,25,30)(H,27,28)
InChIKeyPQIVRXQNBWELJW-UHFFFAOYSA-N
XLogP3.82
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-difluorophenyl)-6-hydroxy-7-thiophen-2-ylquinoxaline-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[3-(3,4-difluorophenyl)-6-hydroxy-7-thiophen-2-ylquinoxaline-5-carbonyl]amino]acetic acid (CID 135879637) is 2-[[3-(3,4-difluorophenyl)-6-hydroxy-7-thiophen-2-ylquinoxaline-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-(3,4-difluorophenyl)-6-hydroxy-7-thiophen-2-ylquinoxaline-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[3-(3,4-difluorophenyl)-6-hydroxy-7-thiophen-2-ylquinoxaline-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c(-c2cccs2)cc2ncc(-c3ccc(F)c(F)c3)nc12.
What is the InChIKey of 2-[[3-(3,4-difluorophenyl)-6-hydroxy-7-thiophen-2-ylquinoxaline-5-carbonyl]amino]acetic acid?
The InChIKey is PQIVRXQNBWELJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2N3O4S/c22-12-4-3-10(6-13(12)23)15-8-24-14-7-11(16-2-1-5-31-16)20(29)18(19(14)26-15)21(30)25-9-17(27)28/h1-8,29H,9H2,(H,25,30)(H,27,28).
What are the key properties of 2-[[3-(3,4-difluorophenyl)-6-hydroxy-7-thiophen-2-ylquinoxaline-5-carbonyl]amino]acetic acid?
2-[[3-(3,4-difluorophenyl)-6-hydroxy-7-thiophen-2-ylquinoxaline-5-carbonyl]amino]acetic acid has a molecular weight of 441.42 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-difluorophenyl)-6-hydroxy-7-thiophen-2-ylquinoxaline-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 135879637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).