1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanone

C21H24N2O6S — CID 55605371

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)CSCc1ccc(OC)c([N+](=O)[O-])c1)CC2
InChIInChI=1S/C21H24N2O6S/c1-27-18-5-4-14(8-17(18)23(25)26)12-30-13-21(24)22-7-6-15-9-19(28-2)20(29-3)10-16(15)11-22/h4-5,8-10H,6-7,11-13H2,1-3H3
InChIKeyNRFHAALENWCISV-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.44
Rot. Bonds8

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanone

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanone (PubChem CID 55605371) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanone
PubChem CID55605371
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)CSCc1ccc(OC)c([N+](=O)[O-])c1)CC2
InChIInChI=1S/C21H24N2O6S/c1-27-18-5-4-14(8-17(18)23(25)26)12-30-13-21(24)22-7-6-15-9-19(28-2)20(29-3)10-16(15)11-22/h4-5,8-10H,6-7,11-13H2,1-3H3
InChIKeyNRFHAALENWCISV-UHFFFAOYSA-N
XLogP3.44
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.44
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-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 38209106
1-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122118629
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119394987
2-[4-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55607727
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 38409874
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol
CID 43502604
(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxy-4-nitrophenyl)prop-2-en-1-one
CID 19974435
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
N-[4-(dimethylsulfamoyl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 39091699
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one
CID 38446915
2-[ethyl-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
CID 119205758
N-(1,1-diphenylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56522638

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanone?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanone (CID 55605371) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanone?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanone is COc1cc2c(cc1OC)CN(C(=O)CSCc1ccc(OC)c([N+](=O)[O-])c1)CC2.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanone?
The InChIKey is NRFHAALENWCISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-27-18-5-4-14(8-17(18)23(25)26)12-30-13-21(24)22-7-6-15-9-19(28-2)20(29-3)10-16(15)11-22/h4-5,8-10H,6-7,11-13H2,1-3H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanone?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanone has a molecular weight of 432.50 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanone is sourced from PubChem (CID 55605371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).