methyl 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetate

C18H15FN2O2S — CID 6618518

IUPACmethyl 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1nc2ccccc2nc1Cc1ccc(F)cc1
InChIInChI=1S/C18H15FN2O2S/c1-23-17(22)11-24-18-16(10-12-6-8-13(19)9-7-12)20-14-4-2-3-5-15(14)21-18/h2-9H,10-11H2,1H3
InChIKeyAPXTXQRLIQHHMC-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.62
Rot. Bonds5

About methyl 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetate

methyl 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetate (PubChem CID 6618518) has the molecular formula C18H15FN2O2S and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetate
PubChem CID6618518
Molecular FormulaC18H15FN2O2S
Molecular Weight342.40 g/mol
Exact Mass342.08
IUPAC Namemethyl 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1nc2ccccc2nc1Cc1ccc(F)cc1
InChIInChI=1S/C18H15FN2O2S/c1-23-17(22)11-24-18-16(10-12-6-8-13(19)9-7-12)20-14-4-2-3-5-15(14)21-18/h2-9H,10-11H2,1H3
InChIKeyAPXTXQRLIQHHMC-UHFFFAOYSA-N
XLogP3.62
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetate (CID 6618518) is methyl 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetate is COC(=O)CSc1nc2ccccc2nc1Cc1ccc(F)cc1.
What is the InChIKey of methyl 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetate?
The InChIKey is APXTXQRLIQHHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O2S/c1-23-17(22)11-24-18-16(10-12-6-8-13(19)9-7-12)20-14-4-2-3-5-15(14)21-18/h2-9H,10-11H2,1H3.
What are the key properties of methyl 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetate?
methyl 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetate has a molecular weight of 342.40 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetate is sourced from PubChem (CID 6618518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).