methyl 4-methylsulfanyl-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]butanoate

C17H21N3O4S — CID 163060626

IUPACmethyl 4-methylsulfanyl-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]butanoate
SMILESCOC(=O)C(CCSC)NC(=O)CCc1nc2ccccc2[nH]c1=O
InChIInChI=1S/C17H21N3O4S/c1-24-17(23)14(9-10-25-2)19-15(21)8-7-13-16(22)20-12-6-4-3-5-11(12)18-13/h3-6,14H,7-10H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyVGINOMBSISPMGZ-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.27
Rot. Bonds8

About methyl 4-methylsulfanyl-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]butanoate

methyl 4-methylsulfanyl-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]butanoate (PubChem CID 163060626) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]butanoate
PubChem CID163060626
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Namemethyl 4-methylsulfanyl-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]butanoate
SMILESCOC(=O)C(CCSC)NC(=O)CCc1nc2ccccc2[nH]c1=O
InChIInChI=1S/C17H21N3O4S/c1-24-17(23)14(9-10-25-2)19-15(21)8-7-13-16(22)20-12-6-4-3-5-11(12)18-13/h3-6,14H,7-10H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyVGINOMBSISPMGZ-UHFFFAOYSA-N
XLogP1.27
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-methylsulfanyl-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]butanoate with MolForge

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Related Compounds

methyl (2R)-2-[3-(4-methyl-3-oxoquinoxalin-2-yl)propanoylamino]-4-methylsulfanylbutanoate
CID 124661124
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
CID 91822805
3-(3-oxo-4H-quinoxalin-2-yl)-N-[1-(4-propan-2-ylphenyl)ethyl]propanamide
CID 19164914
3-(3-oxo-4H-quinoxalin-2-yl)-N-(1-pyridin-4-ylethyl)propanamide
CID 110743916
N-(cyanomethyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 82299514
methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-phenylpropanoate
CID 25350540
N-[2,6-di(propan-2-yl)phenyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164657
N-(2,6-dimethylphenyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164666
N-[(Z)-(3-methoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 112538064
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
N-(2-ethylphenyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164668
N-(4-methyl-2-pyridinyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164738

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]butanoate?
The IUPAC name of methyl 4-methylsulfanyl-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]butanoate (CID 163060626) is methyl 4-methylsulfanyl-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]butanoate.
What is the SMILES notation for methyl 4-methylsulfanyl-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]butanoate?
The canonical SMILES for methyl 4-methylsulfanyl-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]butanoate is COC(=O)C(CCSC)NC(=O)CCc1nc2ccccc2[nH]c1=O.
What is the InChIKey of methyl 4-methylsulfanyl-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]butanoate?
The InChIKey is VGINOMBSISPMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-24-17(23)14(9-10-25-2)19-15(21)8-7-13-16(22)20-12-6-4-3-5-11(12)18-13/h3-6,14H,7-10H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of methyl 4-methylsulfanyl-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]butanoate?
methyl 4-methylsulfanyl-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]butanoate has a molecular weight of 363.44 g/mol, XLogP of 1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]butanoate is sourced from PubChem (CID 163060626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).