[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(4-nitroanilino)-2-oxoethyl]azanium

C21H22N3O3S+ — CID 8769107

IUPAC[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(4-nitroanilino)-2-oxoethyl]azanium
SMILESCCc1ccc([C@H]([NH2+]CC(=O)Nc2ccc([N+](=O)[O-])cc2)c2cccs2)cc1
InChIInChI=1S/C21H21N3O3S/c1-2-15-5-7-16(8-6-15)21(19-4-3-13-28-19)22-14-20(25)23-17-9-11-18(12-10-17)24(26)27/h3-13,21-22H,2,14H2,1H3,(H,23,25)/p+1/t21-/m0/s1
InChIKeyGIVWKKMRTUAULK-NRFANRHFSA-O
MW396.49 g/mol
LogP3.51
Rot. Bonds8

About [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(4-nitroanilino)-2-oxoethyl]azanium

[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(4-nitroanilino)-2-oxoethyl]azanium (PubChem CID 8769107) has the molecular formula C21H22N3O3S+ and a molecular weight of 396.49 g/mol. Its IUPAC name is [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(4-nitroanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(4-nitroanilino)-2-oxoethyl]azanium
PubChem CID8769107
Molecular FormulaC21H22N3O3S+
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(4-nitroanilino)-2-oxoethyl]azanium
SMILESCCc1ccc([C@H]([NH2+]CC(=O)Nc2ccc([N+](=O)[O-])cc2)c2cccs2)cc1
InChIInChI=1S/C21H21N3O3S/c1-2-15-5-7-16(8-6-15)21(19-4-3-13-28-19)22-14-20(25)23-17-9-11-18(12-10-17)24(26)27/h3-13,21-22H,2,14H2,1H3,(H,23,25)/p+1/t21-/m0/s1
InChIKeyGIVWKKMRTUAULK-NRFANRHFSA-O
XLogP3.51
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769422
[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium
CID 8769170
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-nitroanilino)-2-oxoethyl]azanium
CID 9051888
[2-(2-chloroanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8768993
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769614
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769616
[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]azanium
CID 9126315
[2-(3-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8862498
[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
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9051927
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769527

Frequently Asked Questions

What is the IUPAC name of [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(4-nitroanilino)-2-oxoethyl]azanium?
The IUPAC name of [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(4-nitroanilino)-2-oxoethyl]azanium (CID 8769107) is [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(4-nitroanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(4-nitroanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(4-nitroanilino)-2-oxoethyl]azanium is CCc1ccc([C@H]([NH2+]CC(=O)Nc2ccc([N+](=O)[O-])cc2)c2cccs2)cc1.
What is the InChIKey of [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(4-nitroanilino)-2-oxoethyl]azanium?
The InChIKey is GIVWKKMRTUAULK-NRFANRHFSA-O. The full InChI is InChI=1S/C21H21N3O3S/c1-2-15-5-7-16(8-6-15)21(19-4-3-13-28-19)22-14-20(25)23-17-9-11-18(12-10-17)24(26)27/h3-13,21-22H,2,14H2,1H3,(H,23,25)/p+1/t21-/m0/s1.
What are the key properties of [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(4-nitroanilino)-2-oxoethyl]azanium?
[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(4-nitroanilino)-2-oxoethyl]azanium has a molecular weight of 396.49 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(4-nitroanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 8769107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).