N-benzyl-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide

C24H27N2O3S+ — CID 9288728

IUPACN-benzyl-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide
SMILESCOc1cc2c(cc1OC)[C@@H](c1cccs1)[NH+](CC(=O)NCc1ccccc1)CC2
InChIInChI=1S/C24H26N2O3S/c1-28-20-13-18-10-11-26(16-23(27)25-15-17-7-4-3-5-8-17)24(22-9-6-12-30-22)19(18)14-21(20)29-2/h3-9,12-14,24H,10-11,15-16H2,1-2H3,(H,25,27)/p+1/t24-/m0/s1
InChIKeyQKUNSYHRPNBUMT-DEOSSOPVSA-O
MW423.56 g/mol
LogP2.61
Rot. Bonds7

About N-benzyl-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide

N-benzyl-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide (PubChem CID 9288728) has the molecular formula C24H27N2O3S+ and a molecular weight of 423.56 g/mol. Its IUPAC name is N-benzyl-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide
PubChem CID9288728
Molecular FormulaC24H27N2O3S+
Molecular Weight423.56 g/mol
Exact Mass423.17
IUPAC NameN-benzyl-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide
SMILESCOc1cc2c(cc1OC)[C@@H](c1cccs1)[NH+](CC(=O)NCc1ccccc1)CC2
InChIInChI=1S/C24H26N2O3S/c1-28-20-13-18-10-11-26(16-23(27)25-15-17-7-4-3-5-8-17)24(22-9-6-12-30-22)19(18)14-21(20)29-2/h3-9,12-14,24H,10-11,15-16H2,1-2H3,(H,25,27)/p+1/t24-/m0/s1
InChIKeyQKUNSYHRPNBUMT-DEOSSOPVSA-O
XLogP2.61
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-benzyl-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide
CID 8790653
1-(azocan-1-yl)-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]ethanone
CID 8790662
1-(azocan-1-yl)-2-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]ethanone
CID 8790660
N-[(4-chlorophenyl)methyl]-2-[(4S)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9128685
2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(ethylcarbamoyl)acetamide
CID 9288621
2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(propylcarbamoyl)acetamide
CID 11938635
N-pentan-3-yl-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9129034
2-[(4S)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 9128893
(1R)-N-benzyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 906733
N-methyl-N-[(1S)-1-phenylethyl]-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 11936876
methyl 2-[(1S)-6,7-dimethoxy-2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
CID 11938340
N-benzyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 4905131

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide?
The IUPAC name of N-benzyl-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide (CID 9288728) is N-benzyl-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide?
The canonical SMILES for N-benzyl-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide is COc1cc2c(cc1OC)[C@@H](c1cccs1)[NH+](CC(=O)NCc1ccccc1)CC2.
What is the InChIKey of N-benzyl-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide?
The InChIKey is QKUNSYHRPNBUMT-DEOSSOPVSA-O. The full InChI is InChI=1S/C24H26N2O3S/c1-28-20-13-18-10-11-26(16-23(27)25-15-17-7-4-3-5-8-17)24(22-9-6-12-30-22)19(18)14-21(20)29-2/h3-9,12-14,24H,10-11,15-16H2,1-2H3,(H,25,27)/p+1/t24-/m0/s1.
What are the key properties of N-benzyl-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide?
N-benzyl-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide has a molecular weight of 423.56 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide is sourced from PubChem (CID 9288728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).