[2-(3-methoxyanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium

C21H23N2O2S+ — CID 9051720

IUPAC[2-(3-methoxyanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCOc1cccc(NC(=O)C[NH2+][C@@H](c2ccc(C)cc2)c2cccs2)c1
InChIInChI=1S/C21H22N2O2S/c1-15-8-10-16(11-9-15)21(19-7-4-12-26-19)22-14-20(24)23-17-5-3-6-18(13-17)25-2/h3-13,21-22H,14H2,1-2H3,(H,23,24)/p+1/t21-/m0/s1
InChIKeyNUJZWSBKSZGHMO-NRFANRHFSA-O
MW367.49 g/mol
LogP3.36
Rot. Bonds7

About [2-(3-methoxyanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium

[2-(3-methoxyanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (PubChem CID 9051720) has the molecular formula C21H23N2O2S+ and a molecular weight of 367.49 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
PubChem CID9051720
Molecular FormulaC21H23N2O2S+
Molecular Weight367.49 g/mol
Exact Mass367.15
IUPAC Name[2-(3-methoxyanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCOc1cccc(NC(=O)C[NH2+][C@@H](c2ccc(C)cc2)c2cccs2)c1
InChIInChI=1S/C21H22N2O2S/c1-15-8-10-16(11-9-15)21(19-7-4-12-26-19)22-14-20(24)23-17-5-3-6-18(13-17)25-2/h3-13,21-22H,14H2,1-2H3,(H,23,24)/p+1/t21-/m0/s1
InChIKeyNUJZWSBKSZGHMO-NRFANRHFSA-O
XLogP3.36
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052012
[2-(3-chloroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9051679
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9051932
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-nitroanilino)-2-oxoethyl]azanium
CID 9051888
[2-(methoxycarbonylamino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8868231
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8867098
[2-(3-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8862498
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium
CID 8868307
[(R)-furan-2-yl(phenyl)methyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 8695941
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 9051787
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769614
[2-(3-methoxyanilino)-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 8898185

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (CID 9051720) is [2-(3-methoxyanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is COc1cccc(NC(=O)C[NH2+][C@@H](c2ccc(C)cc2)c2cccs2)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The InChIKey is NUJZWSBKSZGHMO-NRFANRHFSA-O. The full InChI is InChI=1S/C21H22N2O2S/c1-15-8-10-16(11-9-15)21(19-7-4-12-26-19)22-14-20(24)23-17-5-3-6-18(13-17)25-2/h3-13,21-22H,14H2,1-2H3,(H,23,24)/p+1/t21-/m0/s1.
What are the key properties of [2-(3-methoxyanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
[2-(3-methoxyanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium has a molecular weight of 367.49 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is sourced from PubChem (CID 9051720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).