3-nitro-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]benzamide

C22H22N3O3S+ — CID 7525968

IUPAC3-nitro-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]benzamide
SMILESO=C(NC[C@H](c1cccs1)[NH+]1CCc2ccccc2C1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H21N3O3S/c26-22(17-7-3-8-19(13-17)25(27)28)23-14-20(21-9-4-12-29-21)24-11-10-16-5-1-2-6-18(16)15-24/h1-9,12-13,20H,10-11,14-15H2,(H,23,26)/p+1/t20-/m1/s1
InChIKeyTZXJWFPITKGWBA-HXUWFJFHSA-O
MW408.50 g/mol
LogP2.77
Rot. Bonds6

About 3-nitro-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]benzamide

3-nitro-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]benzamide (PubChem CID 7525968) has the molecular formula C22H22N3O3S+ and a molecular weight of 408.50 g/mol. Its IUPAC name is 3-nitro-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]benzamide
PubChem CID7525968
Molecular FormulaC22H22N3O3S+
Molecular Weight408.50 g/mol
Exact Mass408.14
IUPAC Name3-nitro-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]benzamide
SMILESO=C(NC[C@H](c1cccs1)[NH+]1CCc2ccccc2C1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H21N3O3S/c26-22(17-7-3-8-19(13-17)25(27)28)23-14-20(21-9-4-12-29-21)24-11-10-16-5-1-2-6-18(16)15-24/h1-9,12-13,20H,10-11,14-15H2,(H,23,26)/p+1/t20-/m1/s1
InChIKeyTZXJWFPITKGWBA-HXUWFJFHSA-O
XLogP2.77
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.77
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

N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-nitrobenzamide
CID 7525472
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
CID 7525967
N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
CID 16832817
N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]furan-2-carboxamide
CID 7526120
2-(4-fluorophenyl)-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]acetamide
CID 7525990
N'-propan-2-yl-N-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 7526222
3-(dimethylsulfamoyl)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]benzamide
CID 8799362
3-nitro-N-[phenyl(thiophen-2-yl)methyl]benzamide
CID 46449776
N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-3-nitrobenzamide
CID 90496756
N-(2-methyl-1-thiophen-2-ylpropyl)-3-nitrobenzamide
CID 46691946
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide
CID 7526043
N-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide
CID 103771399

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]benzamide?
The IUPAC name of 3-nitro-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]benzamide (CID 7525968) is 3-nitro-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]benzamide.
What is the SMILES notation for 3-nitro-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]benzamide?
The canonical SMILES for 3-nitro-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]benzamide is O=C(NC[C@H](c1cccs1)[NH+]1CCc2ccccc2C1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]benzamide?
The InChIKey is TZXJWFPITKGWBA-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H21N3O3S/c26-22(17-7-3-8-19(13-17)25(27)28)23-14-20(21-9-4-12-29-21)24-11-10-16-5-1-2-6-18(16)15-24/h1-9,12-13,20H,10-11,14-15H2,(H,23,26)/p+1/t20-/m1/s1.
What are the key properties of 3-nitro-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]benzamide?
3-nitro-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]benzamide has a molecular weight of 408.50 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]benzamide is sourced from PubChem (CID 7525968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).