2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetic acid

C17H13FN2O2S — CID 22334931

IUPAC2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2ccccc2nc1Cc1ccccc1F
InChIInChI=1S/C17H13FN2O2S/c18-12-6-2-1-5-11(12)9-15-17(23-10-16(21)22)20-14-8-4-3-7-13(14)19-15/h1-8H,9-10H2,(H,21,22)
InChIKeyXBNOFYLEZDIRLK-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.54
Rot. Bonds5

About 2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetic acid

2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetic acid (PubChem CID 22334931) has the molecular formula C17H13FN2O2S and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetic acid
PubChem CID22334931
Molecular FormulaC17H13FN2O2S
Molecular Weight328.37 g/mol
Exact Mass328.07
IUPAC Name2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2ccccc2nc1Cc1ccccc1F
InChIInChI=1S/C17H13FN2O2S/c18-12-6-2-1-5-11(12)9-15-17(23-10-16(21)22)20-14-8-4-3-7-13(14)19-15/h1-8H,9-10H2,(H,21,22)
InChIKeyXBNOFYLEZDIRLK-UHFFFAOYSA-N
XLogP3.54
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetic acid (CID 22334931) is 2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetic acid is O=C(O)CSc1nc2ccccc2nc1Cc1ccccc1F.
What is the InChIKey of 2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetic acid?
The InChIKey is XBNOFYLEZDIRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O2S/c18-12-6-2-1-5-11(12)9-15-17(23-10-16(21)22)20-14-8-4-3-7-13(14)19-15/h1-8H,9-10H2,(H,21,22).
What are the key properties of 2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetic acid?
2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetic acid has a molecular weight of 328.37 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 22334931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).