3-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1H-quinoxalin-2-one

C15H12FN3OS — CID 43304036

IUPAC3-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1H-quinoxalin-2-one
SMILESNc1cc(F)ccc1SCc1nc2ccccc2[nH]c1=O
InChIInChI=1S/C15H12FN3OS/c16-9-5-6-14(10(17)7-9)21-8-13-15(20)19-12-4-2-1-3-11(12)18-13/h1-7H,8,17H2,(H,19,20)
InChIKeyCKSOEOBJWWKUJS-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.94
Rot. Bonds3

About 3-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1H-quinoxalin-2-one

3-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1H-quinoxalin-2-one (PubChem CID 43304036) has the molecular formula C15H12FN3OS and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1H-quinoxalin-2-one
PubChem CID43304036
Molecular FormulaC15H12FN3OS
Molecular Weight301.35 g/mol
Exact Mass301.07
IUPAC Name3-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1H-quinoxalin-2-one
SMILESNc1cc(F)ccc1SCc1nc2ccccc2[nH]c1=O
InChIInChI=1S/C15H12FN3OS/c16-9-5-6-14(10(17)7-9)21-8-13-15(20)19-12-4-2-1-3-11(12)18-13/h1-7H,8,17H2,(H,19,20)
InChIKeyCKSOEOBJWWKUJS-UHFFFAOYSA-N
XLogP2.94
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1H-quinoxalin-2-one?
The IUPAC name of 3-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1H-quinoxalin-2-one (CID 43304036) is 3-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1H-quinoxalin-2-one is Nc1cc(F)ccc1SCc1nc2ccccc2[nH]c1=O.
What is the InChIKey of 3-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1H-quinoxalin-2-one?
The InChIKey is CKSOEOBJWWKUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3OS/c16-9-5-6-14(10(17)7-9)21-8-13-15(20)19-12-4-2-1-3-11(12)18-13/h1-7H,8,17H2,(H,19,20).
What are the key properties of 3-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1H-quinoxalin-2-one?
3-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1H-quinoxalin-2-one has a molecular weight of 301.35 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 43304036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).