2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylate

C29H24N2O2S — CID 50942168

IUPAC2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylate
SMILESO=C([O-])C1(c2ccccc2)C2c3ccccc3CC[N+]2=C(c2cccs2)N1Cc1ccccc1
InChIInChI=1S/C29H24N2O2S/c32-28(33)29(23-13-5-2-6-14-23)26-24-15-8-7-12-22(24)17-18-30(26)27(25-16-9-19-34-25)31(29)20-21-10-3-1-4-11-21/h1-16,19,26H,17-18,20H2
InChIKeyDQWBZNWBVJIQRW-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.97
Rot. Bonds5

About 2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylate

2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylate (PubChem CID 50942168) has the molecular formula C29H24N2O2S and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylate.

Molecular Properties

Compound Name2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylate
PubChem CID50942168
Molecular FormulaC29H24N2O2S
Molecular Weight464.59 g/mol
Exact Mass464.16
IUPAC Name2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylate
SMILESO=C([O-])C1(c2ccccc2)C2c3ccccc3CC[N+]2=C(c2cccs2)N1Cc1ccccc1
InChIInChI=1S/C29H24N2O2S/c32-28(33)29(23-13-5-2-6-14-23)26-24-15-8-7-12-22(24)17-18-30(26)27(25-16-9-19-34-25)31(29)20-21-10-3-1-4-11-21/h1-16,19,26H,17-18,20H2
InChIKeyDQWBZNWBVJIQRW-UHFFFAOYSA-N
XLogP3.97
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylate
CID 50941988
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one
CID 142917657
(4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylate
CID 50941890
(4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylic acid
CID 50941891
2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylic acid
CID 50942169
1,3-diethyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 56599813

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylate?
The IUPAC name of 2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylate (CID 50942168) is 2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylate.
What is the SMILES notation for 2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylate?
The canonical SMILES for 2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylate is O=C([O-])C1(c2ccccc2)C2c3ccccc3CC[N+]2=C(c2cccs2)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylate?
The InChIKey is DQWBZNWBVJIQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O2S/c32-28(33)29(23-13-5-2-6-14-23)26-24-15-8-7-12-22(24)17-18-30(26)27(25-16-9-19-34-25)31(29)20-21-10-3-1-4-11-21/h1-16,19,26H,17-18,20H2.
What are the key properties of 2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylate?
2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylate has a molecular weight of 464.59 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylate is sourced from PubChem (CID 50942168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).