[2-(N-methylanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium

C21H23N2OS+ — CID 8866978

IUPAC[2-(N-methylanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCc1ccc([C@H]([NH2+]CC(=O)N(C)c2ccccc2)c2cccs2)cc1
InChIInChI=1S/C21H22N2OS/c1-16-10-12-17(13-11-16)21(19-9-6-14-25-19)22-15-20(24)23(2)18-7-4-3-5-8-18/h3-14,21-22H,15H2,1-2H3/p+1/t21-/m0/s1
InChIKeyASOKMKPHVBFONO-NRFANRHFSA-O
MW351.50 g/mol
LogP3.37
Rot. Bonds6

About [2-(N-methylanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium

[2-(N-methylanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (PubChem CID 8866978) has the molecular formula C21H23N2OS+ and a molecular weight of 351.50 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
PubChem CID8866978
Molecular FormulaC21H23N2OS+
Molecular Weight351.50 g/mol
Exact Mass351.15
IUPAC Name[2-(N-methylanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCc1ccc([C@H]([NH2+]CC(=O)N(C)c2ccccc2)c2cccs2)cc1
InChIInChI=1S/C21H22N2OS/c1-16-10-12-17(13-11-16)21(19-9-6-14-25-19)22-15-20(24)23(2)18-7-4-3-5-8-18/h3-14,21-22H,15H2,1-2H3/p+1/t21-/m0/s1
InChIKeyASOKMKPHVBFONO-NRFANRHFSA-O
XLogP3.37
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(N-methylanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 8639948
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051390
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052447
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
CID 8867151
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8867514
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium
CID 8868307
[2-(methoxycarbonylamino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8868231
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8867268
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 9051787
[2-(tert-butylcarbamoylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052120
[(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

Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (CID 8866978) is [2-(N-methylanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is Cc1ccc([C@H]([NH2+]CC(=O)N(C)c2ccccc2)c2cccs2)cc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The InChIKey is ASOKMKPHVBFONO-NRFANRHFSA-O. The full InChI is InChI=1S/C21H22N2OS/c1-16-10-12-17(13-11-16)21(19-9-6-14-25-19)22-15-20(24)23(2)18-7-4-3-5-8-18/h3-14,21-22H,15H2,1-2H3/p+1/t21-/m0/s1.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
[2-(N-methylanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium has a molecular weight of 351.50 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is sourced from PubChem (CID 8866978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).