3,3-dimethyl-4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one

C21H21N5O2S — CID 8738947

IUPAC3,3-dimethyl-4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one
SMILESC[C@@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C21H21N5O2S/c1-13(29-20-23-17(24-25-20)14-9-5-4-6-10-14)18(27)26-16-12-8-7-11-15(16)22-19(28)21(26,2)3/h4-13H,1-3H3,(H,22,28)(H,23,24,25)/t13-/m1/s1
InChIKeyKFKLLDYWOVYSMI-CYBMUJFWSA-N
MW407.50 g/mol
LogP3.72
Rot. Bonds4

About 3,3-dimethyl-4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one

3,3-dimethyl-4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one (PubChem CID 8738947) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 3,3-dimethyl-4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one
PubChem CID8738947
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name3,3-dimethyl-4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one
SMILESC[C@@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C21H21N5O2S/c1-13(29-20-23-17(24-25-20)14-9-5-4-6-10-14)18(27)26-16-12-8-7-11-15(16)22-19(28)21(26,2)3/h4-13H,1-3H3,(H,22,28)(H,23,24,25)/t13-/m1/s1
InChIKeyKFKLLDYWOVYSMI-CYBMUJFWSA-N
XLogP3.72
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,3-dimethyl-4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8738821
3,3-dimethyl-4-[2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one
CID 24619396
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
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl chloride
CID 71319951
4-[(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8740234
4-[2-[(3-chloro-2-pyridinyl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 24601973
4-[2-(2-hydroxyethylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 167787193
4-[(2S)-2-(1-benzylimidazol-2-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 9292330
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-[(2S)-2-(1-cyclopropylimidazol-2-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 51491481
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

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one?
The IUPAC name of 3,3-dimethyl-4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one (CID 8738947) is 3,3-dimethyl-4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3,3-dimethyl-4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one is C[C@@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)N1c2ccccc2NC(=O)C1(C)C.
What is the InChIKey of 3,3-dimethyl-4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one?
The InChIKey is KFKLLDYWOVYSMI-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-13(29-20-23-17(24-25-20)14-9-5-4-6-10-14)18(27)26-16-12-8-7-11-15(16)22-19(28)21(26,2)3/h4-13H,1-3H3,(H,22,28)(H,23,24,25)/t13-/m1/s1.
What are the key properties of 3,3-dimethyl-4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one?
3,3-dimethyl-4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one has a molecular weight of 407.50 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 8738947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).