[2-(2-chloroanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium

C21H22ClN2OS+ — CID 8768993

IUPAC[2-(2-chloroanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCCc1ccc([C@@H]([NH2+]CC(=O)Nc2ccccc2Cl)c2cccs2)cc1
InChIInChI=1S/C21H21ClN2OS/c1-2-15-9-11-16(12-10-15)21(19-8-5-13-26-19)23-14-20(25)24-18-7-4-3-6-17(18)22/h3-13,21,23H,2,14H2,1H3,(H,24,25)/p+1/t21-/m1/s1
InChIKeyHLUWOWLNWNDOAF-OAQYLSRUSA-O
MW385.94 g/mol
LogP4.26
Rot. Bonds7

About [2-(2-chloroanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium

[2-(2-chloroanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium (PubChem CID 8768993) has the molecular formula C21H22ClN2OS+ and a molecular weight of 385.94 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
PubChem CID8768993
Molecular FormulaC21H22ClN2OS+
Molecular Weight385.94 g/mol
Exact Mass385.11
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCCc1ccc([C@@H]([NH2+]CC(=O)Nc2ccccc2Cl)c2cccs2)cc1
InChIInChI=1S/C21H21ClN2OS/c1-2-15-9-11-16(12-10-15)21(19-8-5-13-26-19)23-14-20(25)24-18-7-4-3-6-17(18)22/h3-13,21,23H,2,14H2,1H3,(H,24,25)/p+1/t21-/m1/s1
InChIKeyHLUWOWLNWNDOAF-OAQYLSRUSA-O
XLogP4.26
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(2-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051415
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769527
[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-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium
CID 9136200
[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(4-nitroanilino)-2-oxoethyl]azanium
CID 8769107
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769422
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050750
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 9051787
[2-(3-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8862498
[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium
CID 8769341
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769616

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium (CID 8768993) is [2-(2-chloroanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium is CCc1ccc([C@@H]([NH2+]CC(=O)Nc2ccccc2Cl)c2cccs2)cc1.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium?
The InChIKey is HLUWOWLNWNDOAF-OAQYLSRUSA-O. The full InChI is InChI=1S/C21H21ClN2OS/c1-2-15-9-11-16(12-10-15)21(19-8-5-13-26-19)23-14-20(25)24-18-7-4-3-6-17(18)22/h3-13,21,23H,2,14H2,1H3,(H,24,25)/p+1/t21-/m1/s1.
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium?
[2-(2-chloroanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium has a molecular weight of 385.94 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium is sourced from PubChem (CID 8768993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).