[2-(2-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium

C21H23N2OS+ — CID 9051415

IUPAC[2-(2-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
SMILESCCc1ccccc1NC(=O)C[NH2+][C@@H](c1ccccc1)c1cccs1
InChIInChI=1S/C21H22N2OS/c1-2-16-9-6-7-12-18(16)23-20(24)15-22-21(19-13-8-14-25-19)17-10-4-3-5-11-17/h3-14,21-22H,2,15H2,1H3,(H,23,24)/p+1/t21-/m0/s1
InChIKeyRBNQLTJZSSMRNO-NRFANRHFSA-O
MW351.50 g/mol
LogP3.60
Rot. Bonds7

About [2-(2-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium

[2-(2-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium (PubChem CID 9051415) has the molecular formula C21H23N2OS+ and a molecular weight of 351.50 g/mol. Its IUPAC name is [2-(2-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-(2-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
PubChem CID9051415
Molecular FormulaC21H23N2OS+
Molecular Weight351.50 g/mol
Exact Mass351.15
IUPAC Name[2-(2-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
SMILESCCc1ccccc1NC(=O)C[NH2+][C@@H](c1ccccc1)c1cccs1
InChIInChI=1S/C21H22N2OS/c1-2-16-9-6-7-12-18(16)23-20(24)15-22-21(19-13-8-14-25-19)17-10-4-3-5-11-17/h3-14,21-22H,2,15H2,1H3,(H,23,24)/p+1/t21-/m0/s1
InChIKeyRBNQLTJZSSMRNO-NRFANRHFSA-O
XLogP3.60
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(2-chloroanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8768993
[2-(2,5-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050758
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050750
[2-(3-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8862498
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 9051787
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8866542
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8863996
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8864004
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050445
[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
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9051927

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
The IUPAC name of [2-(2-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium (CID 9051415) is [2-(2-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium.
What is the SMILES notation for [2-(2-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
The canonical SMILES for [2-(2-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium is CCc1ccccc1NC(=O)C[NH2+][C@@H](c1ccccc1)c1cccs1.
What is the InChIKey of [2-(2-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
The InChIKey is RBNQLTJZSSMRNO-NRFANRHFSA-O. The full InChI is InChI=1S/C21H22N2OS/c1-2-16-9-6-7-12-18(16)23-20(24)15-22-21(19-13-8-14-25-19)17-10-4-3-5-11-17/h3-14,21-22H,2,15H2,1H3,(H,23,24)/p+1/t21-/m0/s1.
What are the key properties of [2-(2-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
[2-(2-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium has a molecular weight of 351.50 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium is sourced from PubChem (CID 9051415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).