imino-[7-(7-methoxyquinolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-methyl-oxo-λ6-sulfane

C20H21N3O2S — CID 166562020

IUPACimino-[7-(7-methoxyquinolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)N1CCc2ccc(-c3ccnc4cc(OC)ccc34)cc2C1
InChIInChI=1S/C20H21N3O2S/c1-25-17-5-6-19-18(7-9-22-20(19)12-17)15-4-3-14-8-10-23(26(2,21)24)13-16(14)11-15/h3-7,9,11-12,21H,8,10,13H2,1-2H3
InChIKeyRNYUQAWXJSJROS-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.86
Rot. Bonds3

About imino-[7-(7-methoxyquinolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-methyl-oxo-λ6-sulfane

imino-[7-(7-methoxyquinolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-methyl-oxo-λ6-sulfane (PubChem CID 166562020) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is imino-[7-(7-methoxyquinolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Nameimino-[7-(7-methoxyquinolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-methyl-oxo-λ6-sulfane
PubChem CID166562020
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Nameimino-[7-(7-methoxyquinolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)N1CCc2ccc(-c3ccnc4cc(OC)ccc34)cc2C1
InChIInChI=1S/C20H21N3O2S/c1-25-17-5-6-19-18(7-9-22-20(19)12-17)15-4-3-14-8-10-23(26(2,21)24)13-16(14)11-15/h3-7,9,11-12,21H,8,10,13H2,1-2H3
InChIKeyRNYUQAWXJSJROS-UHFFFAOYSA-N
XLogP3.86
TPSA66.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of imino-[7-(7-methoxyquinolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-methyl-oxo-λ6-sulfane?
The IUPAC name of imino-[7-(7-methoxyquinolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-methyl-oxo-λ6-sulfane (CID 166562020) is imino-[7-(7-methoxyquinolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-methyl-oxo-λ6-sulfane.
What is the SMILES notation for imino-[7-(7-methoxyquinolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-methyl-oxo-λ6-sulfane?
The canonical SMILES for imino-[7-(7-methoxyquinolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)N1CCc2ccc(-c3ccnc4cc(OC)ccc34)cc2C1.
What is the InChIKey of imino-[7-(7-methoxyquinolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-methyl-oxo-λ6-sulfane?
The InChIKey is RNYUQAWXJSJROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-25-17-5-6-19-18(7-9-22-20(19)12-17)15-4-3-14-8-10-23(26(2,21)24)13-16(14)11-15/h3-7,9,11-12,21H,8,10,13H2,1-2H3.
What are the key properties of imino-[7-(7-methoxyquinolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-methyl-oxo-λ6-sulfane?
imino-[7-(7-methoxyquinolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-methyl-oxo-λ6-sulfane has a molecular weight of 367.47 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for imino-[7-(7-methoxyquinolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 166562020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).