[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium

C22H25N2OS+ — CID 8867151

IUPAC[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
SMILESCc1ccc([C@H]([NH2+]CC(=O)NCCc2ccccc2)c2cccs2)cc1
InChIInChI=1S/C22H24N2OS/c1-17-9-11-19(12-10-17)22(20-8-5-15-26-20)24-16-21(25)23-14-13-18-6-3-2-4-7-18/h2-12,15,22,24H,13-14,16H2,1H3,(H,23,25)/p+1/t22-/m0/s1
InChIKeyDWOURGFCSRBMES-QFIPXVFZSA-O
MW365.52 g/mol
LogP3.07
Rot. Bonds8

About [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium

[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium (PubChem CID 8867151) has the molecular formula C22H25N2OS+ and a molecular weight of 365.52 g/mol. Its IUPAC name is [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium.

Molecular Properties

Compound Name[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
PubChem CID8867151
Molecular FormulaC22H25N2OS+
Molecular Weight365.52 g/mol
Exact Mass365.17
IUPAC Name[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
SMILESCc1ccc([C@H]([NH2+]CC(=O)NCCc2ccccc2)c2cccs2)cc1
InChIInChI=1S/C22H24N2OS/c1-17-9-11-19(12-10-17)22(20-8-5-15-26-20)24-16-21(25)23-14-13-18-6-3-2-4-7-18/h2-12,15,22,24H,13-14,16H2,1H3,(H,23,25)/p+1/t22-/m0/s1
InChIKeyDWOURGFCSRBMES-QFIPXVFZSA-O
XLogP3.07
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium with MolForge

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Related Compounds

[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8867098
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8862534
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8869201
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8869195
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8865900
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium
CID 8868307
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8862238
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8862202
[2-(methoxycarbonylamino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8868231
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium
CID 8869373
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8865511
tert-butyl-[3-[[2-[[(S)-phenyl(thiophen-2-yl)methyl]azaniumyl]acetyl]amino]propyl]azanium
CID 8865704

Frequently Asked Questions

What is the IUPAC name of [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium?
The IUPAC name of [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium (CID 8867151) is [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium.
What is the SMILES notation for [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium?
The canonical SMILES for [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium is Cc1ccc([C@H]([NH2+]CC(=O)NCCc2ccccc2)c2cccs2)cc1.
What is the InChIKey of [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium?
The InChIKey is DWOURGFCSRBMES-QFIPXVFZSA-O. The full InChI is InChI=1S/C22H24N2OS/c1-17-9-11-19(12-10-17)22(20-8-5-15-26-20)24-16-21(25)23-14-13-18-6-3-2-4-7-18/h2-12,15,22,24H,13-14,16H2,1H3,(H,23,25)/p+1/t22-/m0/s1.
What are the key properties of [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium?
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium has a molecular weight of 365.52 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium is sourced from PubChem (CID 8867151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).