methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium

C21H25N4O3S+ — CID 8814701

IUPACmethyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium
SMILESCSc1ccccc1NC(=O)C[NH+](C)[C@@H](C)C(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C21H24N4O3S/c1-14(21(28)25-13-20(27)22-15-8-4-6-10-17(15)25)24(2)12-19(26)23-16-9-5-7-11-18(16)29-3/h4-11,14H,12-13H2,1-3H3,(H,22,27)(H,23,26)/p+1/t14-/m0/s1
InChIKeySCTONTUVFZVRTP-AWEZNQCLSA-O
MW413.52 g/mol
LogP1.24
Rot. Bonds6

About methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium

methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium (PubChem CID 8814701) has the molecular formula C21H25N4O3S+ and a molecular weight of 413.52 g/mol. Its IUPAC name is methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium.

Molecular Properties

Compound Namemethyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium
PubChem CID8814701
Molecular FormulaC21H25N4O3S+
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC Namemethyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium
SMILESCSc1ccccc1NC(=O)C[NH+](C)[C@@H](C)C(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C21H24N4O3S/c1-14(21(28)25-13-20(27)22-15-8-4-6-10-17(15)25)24(2)12-19(26)23-16-9-5-7-11-18(16)29-3/h4-11,14H,12-13H2,1-3H3,(H,22,27)(H,23,26)/p+1/t14-/m0/s1
InChIKeySCTONTUVFZVRTP-AWEZNQCLSA-O
XLogP1.24
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium with MolForge

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Launch Full Analysis

Related Compounds

[2-(cyclopropylamino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium
CID 8911016
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium
CID 9125740
2,3-dimethyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoic acid
CID 103495892
N-(2-ethylphenyl)-2-[methyl-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]amino]acetamide
CID 8789449
[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8814361
(5-chloro-2-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium
CID 9137266
4-[(2S)-2-bromo-3-methylbutanoyl]-1,3-dihydroquinoxalin-2-one
CID 28822186
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]urea
CID 95040569
4-[(2S)-2-(benzhydrylamino)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8596462
N-(2-methylquinolin-8-yl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide;hydrochloride
CID 171667543
4-[(2R)-2-(azepan-1-yl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 26613483
N-[2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethoxy]phenyl]acetamide
CID 2411041

Frequently Asked Questions

What is the IUPAC name of methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium?
The IUPAC name of methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium (CID 8814701) is methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium.
What is the SMILES notation for methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium?
The canonical SMILES for methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium is CSc1ccccc1NC(=O)C[NH+](C)[C@@H](C)C(=O)N1CC(=O)Nc2ccccc21.
What is the InChIKey of methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium?
The InChIKey is SCTONTUVFZVRTP-AWEZNQCLSA-O. The full InChI is InChI=1S/C21H24N4O3S/c1-14(21(28)25-13-20(27)22-15-8-4-6-10-17(15)25)24(2)12-19(26)23-16-9-5-7-11-18(16)29-3/h4-11,14H,12-13H2,1-3H3,(H,22,27)(H,23,26)/p+1/t14-/m0/s1.
What are the key properties of methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium?
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium has a molecular weight of 413.52 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium is sourced from PubChem (CID 8814701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).