2-[(3-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid

C17H15FN2O3S — CID 20975243

IUPAC2-[(3-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NC(=O)C(CSCc1cccc(F)c1)N2
InChIInChI=1S/C17H15FN2O3S/c18-12-3-1-2-10(6-12)8-24-9-15-16(21)20-14-7-11(17(22)23)4-5-13(14)19-15/h1-7,15,19H,8-9H2,(H,20,21)(H,22,23)
InChIKeyCEWFAYRORNYUEF-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.19
Rot. Bonds5

About 2-[(3-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid

2-[(3-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid (PubChem CID 20975243) has the molecular formula C17H15FN2O3S and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid
PubChem CID20975243
Molecular FormulaC17H15FN2O3S
Molecular Weight346.38 g/mol
Exact Mass346.08
IUPAC Name2-[(3-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NC(=O)C(CSCc1cccc(F)c1)N2
InChIInChI=1S/C17H15FN2O3S/c18-12-3-1-2-10(6-12)8-24-9-15-16(21)20-14-7-11(17(22)23)4-5-13(14)19-15/h1-7,15,19H,8-9H2,(H,20,21)(H,22,23)
InChIKeyCEWFAYRORNYUEF-UHFFFAOYSA-N
XLogP3.19
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid (CID 20975243) is 2-[(3-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid is O=C(O)c1ccc2c(c1)NC(=O)C(CSCc1cccc(F)c1)N2.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid?
The InChIKey is CEWFAYRORNYUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3S/c18-12-3-1-2-10(6-12)8-24-9-15-16(21)20-14-7-11(17(22)23)4-5-13(14)19-15/h1-7,15,19H,8-9H2,(H,20,21)(H,22,23).
What are the key properties of 2-[(3-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid?
2-[(3-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 20975243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).