4-[(2S)-2-(1-benzylimidazol-2-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one

C23H24N4O2S — CID 9292330

IUPAC4-[(2S)-2-(1-benzylimidazol-2-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESC[C@H](Sc1nccn1Cc1ccccc1)C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C23H24N4O2S/c1-16(30-22-24-13-14-26(22)15-17-9-5-4-6-10-17)20(28)27-19-12-8-7-11-18(19)25-21(29)23(27,2)3/h4-14,16H,15H2,1-3H3,(H,25,29)/t16-/m0/s1
InChIKeyAJWJNJPKOAMLLD-INIZCTEOSA-N
MW420.54 g/mol
LogP4.18
Rot. Bonds5

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

4-[(2S)-2-(1-benzylimidazol-2-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (PubChem CID 9292330) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 4-[(2S)-2-(1-benzylimidazol-2-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name4-[(2S)-2-(1-benzylimidazol-2-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
PubChem CID9292330
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name4-[(2S)-2-(1-benzylimidazol-2-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESC[C@H](Sc1nccn1Cc1ccccc1)C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C23H24N4O2S/c1-16(30-22-24-13-14-26(22)15-17-9-5-4-6-10-17)20(28)27-19-12-8-7-11-18(19)25-21(29)23(27,2)3/h4-14,16H,15H2,1-3H3,(H,25,29)/t16-/m0/s1
InChIKeyAJWJNJPKOAMLLD-INIZCTEOSA-N
XLogP4.18
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(2S)-2-(1-benzylimidazol-2-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one with MolForge

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Related Compounds

4-[(2S)-2-(1-cyclopropylimidazol-2-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 51491481
4-[2-[(3-chloro-2-pyridinyl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 24601973
3,3-dimethyl-4-[2-(2-methylphenyl)sulfanylpropanoyl]-1H-quinoxalin-2-one
CID 60561671
3,3-dimethyl-4-[(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one
CID 8890367
3,3-dimethyl-4-[(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one
CID 8937794
4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 55419533
4-[2-(2-hydroxyethylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 167787193
3,3-dimethyl-4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one
CID 8738947
4-[2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 24579146
4-[(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 9440399
4-[(2R)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 8889349
4-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 24500649

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(1-benzylimidazol-2-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The IUPAC name of 4-[(2S)-2-(1-benzylimidazol-2-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (CID 9292330) is 4-[(2S)-2-(1-benzylimidazol-2-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.
What is the SMILES notation for 4-[(2S)-2-(1-benzylimidazol-2-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The canonical SMILES for 4-[(2S)-2-(1-benzylimidazol-2-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is C[C@H](Sc1nccn1Cc1ccccc1)C(=O)N1c2ccccc2NC(=O)C1(C)C.
What is the InChIKey of 4-[(2S)-2-(1-benzylimidazol-2-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The InChIKey is AJWJNJPKOAMLLD-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-16(30-22-24-13-14-26(22)15-17-9-5-4-6-10-17)20(28)27-19-12-8-7-11-18(19)25-21(29)23(27,2)3/h4-14,16H,15H2,1-3H3,(H,25,29)/t16-/m0/s1.
What are the key properties of 4-[(2S)-2-(1-benzylimidazol-2-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
4-[(2S)-2-(1-benzylimidazol-2-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one has a molecular weight of 420.54 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(1-benzylimidazol-2-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 9292330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).