(10aS)-7,8-dimethoxy-2-(4-methoxyphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one

C20H20N2O4S — CID 17039205

IUPAC(10aS)-7,8-dimethoxy-2-(4-methoxyphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
SMILESCOc1ccc(N2C(=O)[C@@H]3Cc4cc(OC)c(OC)cc4CN3C2=S)cc1
InChIInChI=1S/C20H20N2O4S/c1-24-15-6-4-14(5-7-15)22-19(23)16-8-12-9-17(25-2)18(26-3)10-13(12)11-21(16)20(22)27/h4-7,9-10,16H,8,11H2,1-3H3/t16-/m0/s1
InChIKeyVHDWCHJWNSAJTG-INIZCTEOSA-N
MW384.46 g/mol
LogP2.77
Rot. Bonds4

About (10aS)-7,8-dimethoxy-2-(4-methoxyphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one

(10aS)-7,8-dimethoxy-2-(4-methoxyphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one (PubChem CID 17039205) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is (10aS)-7,8-dimethoxy-2-(4-methoxyphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one.

Molecular Properties

Compound Name(10aS)-7,8-dimethoxy-2-(4-methoxyphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
PubChem CID17039205
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name(10aS)-7,8-dimethoxy-2-(4-methoxyphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
SMILESCOc1ccc(N2C(=O)[C@@H]3Cc4cc(OC)c(OC)cc4CN3C2=S)cc1
InChIInChI=1S/C20H20N2O4S/c1-24-15-6-4-14(5-7-15)22-19(23)16-8-12-9-17(25-2)18(26-3)10-13(12)11-21(16)20(22)27/h4-7,9-10,16H,8,11H2,1-3H3/t16-/m0/s1
InChIKeyVHDWCHJWNSAJTG-INIZCTEOSA-N
XLogP2.77
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
CID 7332929
(10aR)-7,8-dimethoxy-2-(2-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
CID 7349842
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-benzyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
CID 7349876
(10aR)-2-(4-chlorophenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
CID 40555366
(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
2-(4-methoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3577375
(3S)-1-(4-methoxyphenyl)-3-[4-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1070802
6-(4-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
CID 3403954
2,7-diethyl-8-methoxy-1-methylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-3-thione
CID 126660070
(3R)-1-(3,4-dimethoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2126438

Frequently Asked Questions

What is the IUPAC name of (10aS)-7,8-dimethoxy-2-(4-methoxyphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one?
The IUPAC name of (10aS)-7,8-dimethoxy-2-(4-methoxyphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one (CID 17039205) is (10aS)-7,8-dimethoxy-2-(4-methoxyphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one.
What is the SMILES notation for (10aS)-7,8-dimethoxy-2-(4-methoxyphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one?
The canonical SMILES for (10aS)-7,8-dimethoxy-2-(4-methoxyphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one is COc1ccc(N2C(=O)[C@@H]3Cc4cc(OC)c(OC)cc4CN3C2=S)cc1.
What is the InChIKey of (10aS)-7,8-dimethoxy-2-(4-methoxyphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one?
The InChIKey is VHDWCHJWNSAJTG-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-24-15-6-4-14(5-7-15)22-19(23)16-8-12-9-17(25-2)18(26-3)10-13(12)11-21(16)20(22)27/h4-7,9-10,16H,8,11H2,1-3H3/t16-/m0/s1.
What are the key properties of (10aS)-7,8-dimethoxy-2-(4-methoxyphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one?
(10aS)-7,8-dimethoxy-2-(4-methoxyphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one has a molecular weight of 384.46 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-7,8-dimethoxy-2-(4-methoxyphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one is sourced from PubChem (CID 17039205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).