[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium

C24H26N3O2S+ — CID 8769578

IUPAC[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium
SMILESCCc1ccc([C@H]([NH2+][C@H](C)C(=O)N2CC(=O)Nc3ccccc32)c2cccs2)cc1
InChIInChI=1S/C24H25N3O2S/c1-3-17-10-12-18(13-11-17)23(21-9-6-14-30-21)25-16(2)24(29)27-15-22(28)26-19-7-4-5-8-20(19)27/h4-14,16,23,25H,3,15H2,1-2H3,(H,26,28)/p+1/t16-,23+/m1/s1
InChIKeyZZANGVDSVKWGKE-MWTRTKDXSA-O
MW420.56 g/mol
LogP3.34
Rot. Bonds6

About [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium

[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium (PubChem CID 8769578) has the molecular formula C24H26N3O2S+ and a molecular weight of 420.56 g/mol. Its IUPAC name is [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium.

Molecular Properties

Compound Name[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium
PubChem CID8769578
Molecular FormulaC24H26N3O2S+
Molecular Weight420.56 g/mol
Exact Mass420.17
IUPAC Name[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium
SMILESCCc1ccc([C@H]([NH2+][C@H](C)C(=O)N2CC(=O)Nc3ccccc32)c2cccs2)cc1
InChIInChI=1S/C24H25N3O2S/c1-3-17-10-12-18(13-11-17)23(21-9-6-14-30-21)25-16(2)24(29)27-15-22(28)26-19-7-4-5-8-20(19)27/h4-14,16,23,25H,3,15H2,1-2H3,(H,26,28)/p+1/t16-,23+/m1/s1
InChIKeyZZANGVDSVKWGKE-MWTRTKDXSA-O
XLogP3.34
TPSA66.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium
CID 8769576
[(1S)-1-(4-bromophenyl)propyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium
CID 8643558
4-[2-[ethyl(thiophen-2-ylmethyl)amino]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 17394029
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8866682
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
CID 8998344
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769303
4-(2-bromopropanoyl)-1,3-dihydroquinoxalin-2-one
CID 107902910
[(1S)-1-(2,4-difluorophenyl)ethyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium
CID 8688621
4-(5-ethylfuran-2-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 47170039
4-[3-(4-propan-2-ylphenyl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 41453973
4-[(2S)-2-bromo-3-methylbutanoyl]-1,3-dihydroquinoxalin-2-one
CID 28822186
2,3-dimethyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoic acid
CID 103495892

Frequently Asked Questions

What is the IUPAC name of [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium?
The IUPAC name of [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium (CID 8769578) is [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium.
What is the SMILES notation for [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium?
The canonical SMILES for [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium is CCc1ccc([C@H]([NH2+][C@H](C)C(=O)N2CC(=O)Nc3ccccc32)c2cccs2)cc1.
What is the InChIKey of [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium?
The InChIKey is ZZANGVDSVKWGKE-MWTRTKDXSA-O. The full InChI is InChI=1S/C24H25N3O2S/c1-3-17-10-12-18(13-11-17)23(21-9-6-14-30-21)25-16(2)24(29)27-15-22(28)26-19-7-4-5-8-20(19)27/h4-14,16,23,25H,3,15H2,1-2H3,(H,26,28)/p+1/t16-,23+/m1/s1.
What are the key properties of [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium?
[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium has a molecular weight of 420.56 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium is sourced from PubChem (CID 8769578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).