1,3,3-trimethyl-4-[3-(methylsulfanylmethyl)pyridine-2-carbonyl]quinoxalin-2-one

C19H21N3O2S — CID 138030877

IUPAC1,3,3-trimethyl-4-[3-(methylsulfanylmethyl)pyridine-2-carbonyl]quinoxalin-2-one
SMILESCSCc1cccnc1C(=O)N1c2ccccc2N(C)C(=O)C1(C)C
InChIInChI=1S/C19H21N3O2S/c1-19(2)18(24)21(3)14-9-5-6-10-15(14)22(19)17(23)16-13(12-25-4)8-7-11-20-16/h5-11H,12H2,1-4H3
InChIKeyQXGCWABRNAABJL-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.35
Rot. Bonds3

About 1,3,3-trimethyl-4-[3-(methylsulfanylmethyl)pyridine-2-carbonyl]quinoxalin-2-one

1,3,3-trimethyl-4-[3-(methylsulfanylmethyl)pyridine-2-carbonyl]quinoxalin-2-one (PubChem CID 138030877) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1,3,3-trimethyl-4-[3-(methylsulfanylmethyl)pyridine-2-carbonyl]quinoxalin-2-one.

Molecular Properties

Compound Name1,3,3-trimethyl-4-[3-(methylsulfanylmethyl)pyridine-2-carbonyl]quinoxalin-2-one
PubChem CID138030877
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name1,3,3-trimethyl-4-[3-(methylsulfanylmethyl)pyridine-2-carbonyl]quinoxalin-2-one
SMILESCSCc1cccnc1C(=O)N1c2ccccc2N(C)C(=O)C1(C)C
InChIInChI=1S/C19H21N3O2S/c1-19(2)18(24)21(3)14-9-5-6-10-15(14)22(19)17(23)16-13(12-25-4)8-7-11-20-16/h5-11H,12H2,1-4H3
InChIKeyQXGCWABRNAABJL-UHFFFAOYSA-N
XLogP3.35
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-4-[3-(methylsulfanylmethyl)pyridine-2-carbonyl]quinoxalin-2-one?
The IUPAC name of 1,3,3-trimethyl-4-[3-(methylsulfanylmethyl)pyridine-2-carbonyl]quinoxalin-2-one (CID 138030877) is 1,3,3-trimethyl-4-[3-(methylsulfanylmethyl)pyridine-2-carbonyl]quinoxalin-2-one.
What is the SMILES notation for 1,3,3-trimethyl-4-[3-(methylsulfanylmethyl)pyridine-2-carbonyl]quinoxalin-2-one?
The canonical SMILES for 1,3,3-trimethyl-4-[3-(methylsulfanylmethyl)pyridine-2-carbonyl]quinoxalin-2-one is CSCc1cccnc1C(=O)N1c2ccccc2N(C)C(=O)C1(C)C.
What is the InChIKey of 1,3,3-trimethyl-4-[3-(methylsulfanylmethyl)pyridine-2-carbonyl]quinoxalin-2-one?
The InChIKey is QXGCWABRNAABJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-19(2)18(24)21(3)14-9-5-6-10-15(14)22(19)17(23)16-13(12-25-4)8-7-11-20-16/h5-11H,12H2,1-4H3.
What are the key properties of 1,3,3-trimethyl-4-[3-(methylsulfanylmethyl)pyridine-2-carbonyl]quinoxalin-2-one?
1,3,3-trimethyl-4-[3-(methylsulfanylmethyl)pyridine-2-carbonyl]quinoxalin-2-one has a molecular weight of 355.46 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-4-[3-(methylsulfanylmethyl)pyridine-2-carbonyl]quinoxalin-2-one is sourced from PubChem (CID 138030877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).