2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-1-(5-nitrothiophen-2-yl)ethanone

C17H16N2O5S — CID 7632097

IUPAC2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-1-(5-nitrothiophen-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)C(CC(=O)c1ccc([N+](=O)[O-])s1)=NCC2
InChIInChI=1S/C17H16N2O5S/c1-23-14-7-10-5-6-18-12(11(10)8-15(14)24-2)9-13(20)16-3-4-17(25-16)19(21)22/h3-4,7-8H,5-6,9H2,1-2H3
InChIKeyZEKONKQXDBAOAI-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.29
Rot. Bonds6

About 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-1-(5-nitrothiophen-2-yl)ethanone

2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-1-(5-nitrothiophen-2-yl)ethanone (PubChem CID 7632097) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-1-(5-nitrothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-1-(5-nitrothiophen-2-yl)ethanone
PubChem CID7632097
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-1-(5-nitrothiophen-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)C(CC(=O)c1ccc([N+](=O)[O-])s1)=NCC2
InChIInChI=1S/C17H16N2O5S/c1-23-14-7-10-5-6-18-12(11(10)8-15(14)24-2)9-13(20)16-3-4-17(25-16)19(21)22/h3-4,7-8H,5-6,9H2,1-2H3
InChIKeyZEKONKQXDBAOAI-UHFFFAOYSA-N
XLogP3.29
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline;methanesulfonic acid
CID 71321713
(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methanamine
CID 16637178
2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethanamine;hydrochloride
CID 54611410
N-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methylsulfonyl]phenyl]acetamide
CID 7600846
1-(2-bromoethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 91664959
N-[(3S)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-4-methyl-2-oxopentan-3-yl]benzamide
CID 7097264
1-(5-chloro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 2735778
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrothiophene-2-carboxamide
CID 41348033
benzyl N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]carbamate
CID 11057351
N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-N-phenylaniline;hydrochloride
CID 70505599
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-nitrothiophen-2-yl)methanone
CID 112793909
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide
CID 18115818

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-1-(5-nitrothiophen-2-yl)ethanone?
The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-1-(5-nitrothiophen-2-yl)ethanone (CID 7632097) is 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-1-(5-nitrothiophen-2-yl)ethanone.
What is the SMILES notation for 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-1-(5-nitrothiophen-2-yl)ethanone?
The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-1-(5-nitrothiophen-2-yl)ethanone is COc1cc2c(cc1OC)C(CC(=O)c1ccc([N+](=O)[O-])s1)=NCC2.
What is the InChIKey of 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-1-(5-nitrothiophen-2-yl)ethanone?
The InChIKey is ZEKONKQXDBAOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-23-14-7-10-5-6-18-12(11(10)8-15(14)24-2)9-13(20)16-3-4-17(25-16)19(21)22/h3-4,7-8H,5-6,9H2,1-2H3.
What are the key properties of 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-1-(5-nitrothiophen-2-yl)ethanone?
2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-1-(5-nitrothiophen-2-yl)ethanone has a molecular weight of 360.39 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-1-(5-nitrothiophen-2-yl)ethanone is sourced from PubChem (CID 7632097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).