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

C21H28N3O4S+ — CID 8790653

IUPAC2-[(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
SMILESCNC(=O)CN(C)C(=O)C[NH+]1CCc2cc(OC)c(OC)cc2[C@H]1c1cccs1
InChIInChI=1S/C21H27N3O4S/c1-22-19(25)12-23(2)20(26)13-24-8-7-14-10-16(27-3)17(28-4)11-15(14)21(24)18-6-5-9-29-18/h5-6,9-11,21H,7-8,12-13H2,1-4H3,(H,22,25)/p+1/t21-/m0/s1
InChIKeyNOZRXNNLKBPQJI-NRFANRHFSA-O
MW418.54 g/mol
LogP0.50
Rot. Bonds7

About 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

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 (PubChem CID 8790653) has the molecular formula C21H28N3O4S+ and a molecular weight of 418.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID8790653
Molecular FormulaC21H28N3O4S+
Molecular Weight418.54 g/mol
Exact Mass418.18
IUPAC Name2-[(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
SMILESCNC(=O)CN(C)C(=O)C[NH+]1CCc2cc(OC)c(OC)cc2[C@H]1c1cccs1
InChIInChI=1S/C21H27N3O4S/c1-22-19(25)12-23(2)20(26)13-24-8-7-14-10-16(27-3)17(28-4)11-15(14)21(24)18-6-5-9-29-18/h5-6,9-11,21H,7-8,12-13H2,1-4H3,(H,22,25)/p+1/t21-/m0/s1
InChIKeyNOZRXNNLKBPQJI-NRFANRHFSA-O
XLogP0.50
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

N-benzyl-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide
CID 9288728
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-[2-(dimethylamino)-2-oxoethyl]-N-methyl-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9129252
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
2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(ethylcarbamoyl)acetamide
CID 9288621
2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(methylcarbamoyl)acetamide
CID 51199578
2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(propylcarbamoyl)acetamide
CID 11938635
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
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[4-[(dimethylamino)methyl]phenyl]methanone
CID 95737531
2-[[2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]acetyl]-methylamino]-N-methylacetamide
CID 8694746
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(propan-2-yl)amino]ethanone
CID 51252857

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)CN(C)C(=O)C[NH+]1CCc2cc(OC)c(OC)cc2[C@H]1c1cccs1.
What is the InChIKey of 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?
The InChIKey is NOZRXNNLKBPQJI-NRFANRHFSA-O. The full InChI is InChI=1S/C21H27N3O4S/c1-22-19(25)12-23(2)20(26)13-24-8-7-14-10-16(27-3)17(28-4)11-15(14)21(24)18-6-5-9-29-18/h5-6,9-11,21H,7-8,12-13H2,1-4H3,(H,22,25)/p+1/t21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 418.54 g/mol, XLogP of 0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 8790653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).