(10aS)-7,8-dimethoxy-2-(3-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one

C20H20N2O3S — CID 7332929

IUPAC(10aS)-7,8-dimethoxy-2-(3-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
SMILESCOc1cc2c(cc1OC)CN1C(=S)N(c3cccc(C)c3)C(=O)[C@@H]1C2
InChIInChI=1S/C20H20N2O3S/c1-12-5-4-6-15(7-12)22-19(23)16-8-13-9-17(24-2)18(25-3)10-14(13)11-21(16)20(22)26/h4-7,9-10,16H,8,11H2,1-3H3/t16-/m0/s1
InChIKeyZQIFYFDYVDYFDV-INIZCTEOSA-N
MW368.46 g/mol
LogP3.07
Rot. Bonds3

About (10aS)-7,8-dimethoxy-2-(3-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one

(10aS)-7,8-dimethoxy-2-(3-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one (PubChem CID 7332929) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is (10aS)-7,8-dimethoxy-2-(3-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one.

Molecular Properties

Compound Name(10aS)-7,8-dimethoxy-2-(3-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
PubChem CID7332929
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name(10aS)-7,8-dimethoxy-2-(3-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
SMILESCOc1cc2c(cc1OC)CN1C(=S)N(c3cccc(C)c3)C(=O)[C@@H]1C2
InChIInChI=1S/C20H20N2O3S/c1-12-5-4-6-15(7-12)22-19(23)16-8-13-9-17(24-2)18(25-3)10-14(13)11-21(16)20(22)26/h4-7,9-10,16H,8,11H2,1-3H3/t16-/m0/s1
InChIKeyZQIFYFDYVDYFDV-INIZCTEOSA-N
XLogP3.07
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7,8-dimethoxy-2-(3-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
CID 5297266
(10aS)-7,8-dimethoxy-2-(4-methoxyphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
CID 17039205
(10aR)-7,8-dimethoxy-2-(2-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
CID 7349842
(10aR)-2-benzyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
CID 7349876
2-(5-chloro-2-phenoxyphenyl)-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
CID 4874294
(10aR)-2-cyclohexyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
CID 40718597
(10aR)-7,8-dimethoxy-2-[[(2R)-oxolan-2-yl]methyl]-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
CID 7349821
(10aR)-2-(4-chlorophenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
CID 40555366
(3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1213323
(3R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(3,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 30467723
(3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione
CID 2492195
CID 58466012
CID 58466012

Frequently Asked Questions

What is the IUPAC name of (10aS)-7,8-dimethoxy-2-(3-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one?
The IUPAC name of (10aS)-7,8-dimethoxy-2-(3-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one (CID 7332929) is (10aS)-7,8-dimethoxy-2-(3-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one.
What is the SMILES notation for (10aS)-7,8-dimethoxy-2-(3-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one?
The canonical SMILES for (10aS)-7,8-dimethoxy-2-(3-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one is COc1cc2c(cc1OC)CN1C(=S)N(c3cccc(C)c3)C(=O)[C@@H]1C2.
What is the InChIKey of (10aS)-7,8-dimethoxy-2-(3-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one?
The InChIKey is ZQIFYFDYVDYFDV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-12-5-4-6-15(7-12)22-19(23)16-8-13-9-17(24-2)18(25-3)10-14(13)11-21(16)20(22)26/h4-7,9-10,16H,8,11H2,1-3H3/t16-/m0/s1.
What are the key properties of (10aS)-7,8-dimethoxy-2-(3-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one?
(10aS)-7,8-dimethoxy-2-(3-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one has a molecular weight of 368.46 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-7,8-dimethoxy-2-(3-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one is sourced from PubChem (CID 7332929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).