[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium

C22H24N3O3S+ — CID 8769170

IUPAC[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium
SMILESCCc1ccc([C@H]([NH2+]CC(=O)Nc2c(C)cccc2[N+](=O)[O-])c2cccs2)cc1
InChIInChI=1S/C22H23N3O3S/c1-3-16-9-11-17(12-10-16)22(19-8-5-13-29-19)23-14-20(26)24-21-15(2)6-4-7-18(21)25(27)28/h4-13,22-23H,3,14H2,1-2H3,(H,24,26)/p+1/t22-/m0/s1
InChIKeyMSDHWFPZCAOJJQ-QFIPXVFZSA-O
MW410.52 g/mol
LogP3.82
Rot. Bonds8

About [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium

[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium (PubChem CID 8769170) has the molecular formula C22H24N3O3S+ and a molecular weight of 410.52 g/mol. Its IUPAC name is [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium
PubChem CID8769170
Molecular FormulaC22H24N3O3S+
Molecular Weight410.52 g/mol
Exact Mass410.15
IUPAC Name[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium
SMILESCCc1ccc([C@H]([NH2+]CC(=O)Nc2c(C)cccc2[N+](=O)[O-])c2cccs2)cc1
InChIInChI=1S/C22H23N3O3S/c1-3-16-9-11-17(12-10-16)22(19-8-5-13-29-19)23-14-20(26)24-21-15(2)6-4-7-18(21)25(27)28/h4-13,22-23H,3,14H2,1-2H3,(H,24,26)/p+1/t22-/m0/s1
InChIKeyMSDHWFPZCAOJJQ-QFIPXVFZSA-O
XLogP3.82
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.82
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-(2-methyl-6-nitroanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
CID 8998040
[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(4-nitroanilino)-2-oxoethyl]azanium
CID 8769107
[(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
[2-(2-chloroanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8768993
N-(2-methyl-6-nitrophenyl)-2-[[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8998041
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-nitroanilino)-2-oxoethyl]azanium
CID 9051888
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769422
[(S)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]azanium
CID 8996595
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium
CID 8719920
[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

Frequently Asked Questions

What is the IUPAC name of [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium?
The IUPAC name of [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium (CID 8769170) is [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium is CCc1ccc([C@H]([NH2+]CC(=O)Nc2c(C)cccc2[N+](=O)[O-])c2cccs2)cc1.
What is the InChIKey of [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium?
The InChIKey is MSDHWFPZCAOJJQ-QFIPXVFZSA-O. The full InChI is InChI=1S/C22H23N3O3S/c1-3-16-9-11-17(12-10-16)22(19-8-5-13-29-19)23-14-20(26)24-21-15(2)6-4-7-18(21)25(27)28/h4-13,22-23H,3,14H2,1-2H3,(H,24,26)/p+1/t22-/m0/s1.
What are the key properties of [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium?
[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium has a molecular weight of 410.52 g/mol, XLogP of 3.82, 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-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 8769170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).