N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide

C22H21N3O3S — CID 7526043

IUPACN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide
SMILESO=C(NC[C@@H](c1cccs1)N1CCc2ccccc2C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21N3O3S/c26-22(17-7-9-19(10-8-17)25(27)28)23-14-20(21-6-3-13-29-21)24-12-11-16-4-1-2-5-18(16)15-24/h1-10,13,20H,11-12,14-15H2,(H,23,26)/t20-/m0/s1
InChIKeyZJFZQCNNUDERGU-FQEVSTJZSA-N
MW407.50 g/mol
LogP4.19
Rot. Bonds6

About N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide (PubChem CID 7526043) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide
PubChem CID7526043
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide
SMILESO=C(NC[C@@H](c1cccs1)N1CCc2ccccc2C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21N3O3S/c26-22(17-7-9-19(10-8-17)25(27)28)23-14-20(21-6-3-13-29-21)24-12-11-16-4-1-2-5-18(16)15-24/h1-10,13,20H,11-12,14-15H2,(H,23,26)/t20-/m0/s1
InChIKeyZJFZQCNNUDERGU-FQEVSTJZSA-N
XLogP4.19
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
CID 7525967
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]benzamide
CID 7526057
4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
CID 42545879
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-nitrobenzamide
CID 7525557
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(3-nitrophenyl)oxamide
CID 18577923
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(3-nitrophenyl)oxamide
CID 42545902
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-methylbenzamide
CID 18577850
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 7526083
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 7526085
N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
CID 16832817
N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-ethyloxamide
CID 7526221
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-phenylurea
CID 7525915

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide?
The IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide (CID 7526043) is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide?
The canonical SMILES for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide is O=C(NC[C@@H](c1cccs1)N1CCc2ccccc2C1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide?
The InChIKey is ZJFZQCNNUDERGU-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21N3O3S/c26-22(17-7-9-19(10-8-17)25(27)28)23-14-20(21-6-3-13-29-21)24-12-11-16-4-1-2-5-18(16)15-24/h1-10,13,20H,11-12,14-15H2,(H,23,26)/t20-/m0/s1.
What are the key properties of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide?
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide has a molecular weight of 407.50 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide is sourced from PubChem (CID 7526043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).