[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium

C21H23N2OS2+ — CID 8865511

IUPAC[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
SMILESO=C(C[NH2+][C@H](c1ccccc1)c1cccs1)NCCSc1ccccc1
InChIInChI=1S/C21H22N2OS2/c24-20(22-13-15-25-18-10-5-2-6-11-18)16-23-21(19-12-7-14-26-19)17-8-3-1-4-9-17/h1-12,14,21,23H,13,15-16H2,(H,22,24)/p+1/t21-/m1/s1
InChIKeyPSQHHARLGYVOET-OAQYLSRUSA-O
MW383.56 g/mol
LogP3.31
Rot. Bonds9

About [2-oxo-2-(2-phenylsulfanylethylamino)ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium

[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium (PubChem CID 8865511) has the molecular formula C21H23N2OS2+ and a molecular weight of 383.56 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
PubChem CID8865511
Molecular FormulaC21H23N2OS2+
Molecular Weight383.56 g/mol
Exact Mass383.12
IUPAC Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
SMILESO=C(C[NH2+][C@H](c1ccccc1)c1cccs1)NCCSc1ccccc1
InChIInChI=1S/C21H22N2OS2/c24-20(22-13-15-25-18-10-5-2-6-11-18)16-23-21(19-12-7-14-26-19)17-8-3-1-4-9-17/h1-12,14,21,23H,13,15-16H2,(H,22,24)/p+1/t21-/m1/s1
InChIKeyPSQHHARLGYVOET-OAQYLSRUSA-O
XLogP3.31
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8862534
tert-butyl-[3-[[2-[[(S)-phenyl(thiophen-2-yl)methyl]azaniumyl]acetyl]amino]propyl]azanium
CID 8865704
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8865900
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8866542
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
CID 8867151
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8864787
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050445
[2-(2-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051415
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8869195
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8869201
[2-(3,4-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050415
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8862238

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium (CID 8865511) is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium is O=C(C[NH2+][C@H](c1ccccc1)c1cccs1)NCCSc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The InChIKey is PSQHHARLGYVOET-OAQYLSRUSA-O. The full InChI is InChI=1S/C21H22N2OS2/c24-20(22-13-15-25-18-10-5-2-6-11-18)16-23-21(19-12-7-14-26-19)17-8-3-1-4-9-17/h1-12,14,21,23H,13,15-16H2,(H,22,24)/p+1/t21-/m1/s1.
What are the key properties of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium has a molecular weight of 383.56 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium is sourced from PubChem (CID 8865511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).