3,3-dimethyl-4-[2-(2-methylphenyl)sulfanylpropanoyl]-1H-quinoxalin-2-one

C20H22N2O2S — CID 60561671

IUPAC3,3-dimethyl-4-[2-(2-methylphenyl)sulfanylpropanoyl]-1H-quinoxalin-2-one
SMILESCc1ccccc1SC(C)C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C20H22N2O2S/c1-13-9-5-8-12-17(13)25-14(2)18(23)22-16-11-7-6-10-15(16)21-19(24)20(22,3)4/h5-12,14H,1-4H3,(H,21,24)
InChIKeyKMWVTXQVXFDCSP-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.24
Rot. Bonds3

About 3,3-dimethyl-4-[2-(2-methylphenyl)sulfanylpropanoyl]-1H-quinoxalin-2-one

3,3-dimethyl-4-[2-(2-methylphenyl)sulfanylpropanoyl]-1H-quinoxalin-2-one (PubChem CID 60561671) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 3,3-dimethyl-4-[2-(2-methylphenyl)sulfanylpropanoyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[2-(2-methylphenyl)sulfanylpropanoyl]-1H-quinoxalin-2-one
PubChem CID60561671
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name3,3-dimethyl-4-[2-(2-methylphenyl)sulfanylpropanoyl]-1H-quinoxalin-2-one
SMILESCc1ccccc1SC(C)C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C20H22N2O2S/c1-13-9-5-8-12-17(13)25-14(2)18(23)22-16-11-7-6-10-15(16)21-19(24)20(22,3)4/h5-12,14H,1-4H3,(H,21,24)
InChIKeyKMWVTXQVXFDCSP-UHFFFAOYSA-N
XLogP4.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[2-(2-methylphenyl)sulfanylpropanoyl]-1H-quinoxalin-2-one?
The IUPAC name of 3,3-dimethyl-4-[2-(2-methylphenyl)sulfanylpropanoyl]-1H-quinoxalin-2-one (CID 60561671) is 3,3-dimethyl-4-[2-(2-methylphenyl)sulfanylpropanoyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[2-(2-methylphenyl)sulfanylpropanoyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3,3-dimethyl-4-[2-(2-methylphenyl)sulfanylpropanoyl]-1H-quinoxalin-2-one is Cc1ccccc1SC(C)C(=O)N1c2ccccc2NC(=O)C1(C)C.
What is the InChIKey of 3,3-dimethyl-4-[2-(2-methylphenyl)sulfanylpropanoyl]-1H-quinoxalin-2-one?
The InChIKey is KMWVTXQVXFDCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-13-9-5-8-12-17(13)25-14(2)18(23)22-16-11-7-6-10-15(16)21-19(24)20(22,3)4/h5-12,14H,1-4H3,(H,21,24).
What are the key properties of 3,3-dimethyl-4-[2-(2-methylphenyl)sulfanylpropanoyl]-1H-quinoxalin-2-one?
3,3-dimethyl-4-[2-(2-methylphenyl)sulfanylpropanoyl]-1H-quinoxalin-2-one has a molecular weight of 354.48 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[2-(2-methylphenyl)sulfanylpropanoyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 60561671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).