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

C20H20N3O3S+ — CID 9051888

IUPAC[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-nitroanilino)-2-oxoethyl]azanium
SMILESCc1ccc([C@H]([NH2+]CC(=O)Nc2cccc([N+](=O)[O-])c2)c2cccs2)cc1
InChIInChI=1S/C20H19N3O3S/c1-14-7-9-15(10-8-14)20(18-6-3-11-27-18)21-13-19(24)22-16-4-2-5-17(12-16)23(25)26/h2-12,20-21H,13H2,1H3,(H,22,24)/p+1/t20-/m0/s1
InChIKeyVZXXFYYWVAXEDR-FQEVSTJZSA-O
MW382.47 g/mol
LogP3.26
Rot. Bonds7

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

[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-nitroanilino)-2-oxoethyl]azanium (PubChem CID 9051888) has the molecular formula C20H20N3O3S+ and a molecular weight of 382.47 g/mol. Its IUPAC name is [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-nitroanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-nitroanilino)-2-oxoethyl]azanium
PubChem CID9051888
Molecular FormulaC20H20N3O3S+
Molecular Weight382.47 g/mol
Exact Mass382.12
IUPAC Name[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-nitroanilino)-2-oxoethyl]azanium
SMILESCc1ccc([C@H]([NH2+]CC(=O)Nc2cccc([N+](=O)[O-])c2)c2cccs2)cc1
InChIInChI=1S/C20H19N3O3S/c1-14-7-9-15(10-8-14)20(18-6-3-11-27-18)21-13-19(24)22-16-4-2-5-17(12-16)23(25)26/h2-12,20-21H,13H2,1H3,(H,22,24)/p+1/t20-/m0/s1
InChIKeyVZXXFYYWVAXEDR-FQEVSTJZSA-O
XLogP3.26
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.26
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-(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
[2-(3-methoxyanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9051720
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9051927
[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(4-nitroanilino)-2-oxoethyl]azanium
CID 8769107
[2-(3-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8862498
[2-(2-methyl-6-nitroanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
CID 8998040
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium
CID 8868307
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 9051787
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769616
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769614

Frequently Asked Questions

What is the IUPAC name of [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-nitroanilino)-2-oxoethyl]azanium?
The IUPAC name of [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-nitroanilino)-2-oxoethyl]azanium (CID 9051888) is [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-nitroanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-nitroanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-nitroanilino)-2-oxoethyl]azanium is Cc1ccc([C@H]([NH2+]CC(=O)Nc2cccc([N+](=O)[O-])c2)c2cccs2)cc1.
What is the InChIKey of [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-nitroanilino)-2-oxoethyl]azanium?
The InChIKey is VZXXFYYWVAXEDR-FQEVSTJZSA-O. The full InChI is InChI=1S/C20H19N3O3S/c1-14-7-9-15(10-8-14)20(18-6-3-11-27-18)21-13-19(24)22-16-4-2-5-17(12-16)23(25)26/h2-12,20-21H,13H2,1H3,(H,22,24)/p+1/t20-/m0/s1.
What are the key properties of [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-nitroanilino)-2-oxoethyl]azanium?
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-nitroanilino)-2-oxoethyl]azanium has a molecular weight of 382.47 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-nitroanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9051888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).