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

C20H20N2O3S — CID 7349842

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

(10aR)-7,8-dimethoxy-2-(2-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one (PubChem CID 7349842) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is (10aR)-7,8-dimethoxy-2-(2-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one.

Molecular Properties

• Compound Name: (10aR)-7,8-dimethoxy-2-(2-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
• PubChem CID: 7349842
• Molecular Formula: C20H20N2O3S
• Molecular Weight: 368.46 g/mol
• Exact Mass: 368.12
• IUPAC Name: (10aR)-7,8-dimethoxy-2-(2-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
• SMILES: COc1cc2c(cc1OC)CN1C(=S)N(c3ccccc3C)C(=O)[C@H]1C2
• InChI: InChI=1S/C20H20N2O3S/c1-12-6-4-5-7-15(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-/m1/s1
• InChIKey: AZNYXOWVTMDDQD-MRXNPFEDSA-N
• XLogP: 3.07
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.46
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10aR)-7,8-dimethoxy-2-(2-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one?

The IUPAC name of (10aR)-7,8-dimethoxy-2-(2-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one (CID 7349842) is (10aR)-7,8-dimethoxy-2-(2-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one.

What is the SMILES notation for (10aR)-7,8-dimethoxy-2-(2-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one?

The canonical SMILES for (10aR)-7,8-dimethoxy-2-(2-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one is COc1cc2c(cc1OC)CN1C(=S)N(c3ccccc3C)C(=O)[C@H]1C2.

What is the InChIKey of (10aR)-7,8-dimethoxy-2-(2-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one?

The InChIKey is AZNYXOWVTMDDQD-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-12-6-4-5-7-15(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-/m1/s1.

What are the key properties of (10aR)-7,8-dimethoxy-2-(2-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one?

(10aR)-7,8-dimethoxy-2-(2-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 (10aR)-7,8-dimethoxy-2-(2-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one is sourced from PubChem (CID 7349842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).