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

C25H21ClN2O4S — CID 4874294

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

2-(5-chloro-2-phenoxyphenyl)-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one (PubChem CID 4874294) has the molecular formula C25H21ClN2O4S and a molecular weight of 480.97 g/mol. Its IUPAC name is 2-(5-chloro-2-phenoxyphenyl)-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one.

Molecular Properties

• Compound Name: 2-(5-chloro-2-phenoxyphenyl)-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
• PubChem CID: 4874294
• Molecular Formula: C25H21ClN2O4S
• Molecular Weight: 480.97 g/mol
• Exact Mass: 480.09
• IUPAC Name: 2-(5-chloro-2-phenoxyphenyl)-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
• SMILES: COc1cc2c(cc1OC)CN1C(=S)N(c3cc(Cl)ccc3Oc3ccccc3)C(=O)C1C2
• InChI: InChI=1S/C25H21ClN2O4S/c1-30-22-11-15-10-20-24(29)28(25(33)27(20)14-16(15)12-23(22)31-2)19-13-17(26)8-9-21(19)32-18-6-4-3-5-7-18/h3-9,11-13,20H,10,14H2,1-2H3
• InChIKey: NKBYAQXNCTWVQQ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 51.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.97
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(5-chloro-2-phenoxyphenyl)-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one (CID 4874294) is 2-(5-chloro-2-phenoxyphenyl)-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one.

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

The canonical SMILES for 2-(5-chloro-2-phenoxyphenyl)-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one is COc1cc2c(cc1OC)CN1C(=S)N(c3cc(Cl)ccc3Oc3ccccc3)C(=O)C1C2.

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

The InChIKey is NKBYAQXNCTWVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4S/c1-30-22-11-15-10-20-24(29)28(25(33)27(20)14-16(15)12-23(22)31-2)19-13-17(26)8-9-21(19)32-18-6-4-3-5-7-18/h3-9,11-13,20H,10,14H2,1-2H3.

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

2-(5-chloro-2-phenoxyphenyl)-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one has a molecular weight of 480.97 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-2-phenoxyphenyl)-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one is sourced from PubChem (CID 4874294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).