1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2-[4-(2-sulfanylethyl)phenyl]-1,4-dihydroisoquinolin-3-one

C27H28ClNO3S — CID 166752962

About 1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2-[4-(2-sulfanylethyl)phenyl]-1,4-dihydroisoquinolin-3-one

1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2-[4-(2-sulfanylethyl)phenyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 166752962) has the molecular formula C27H28ClNO3S and a molecular weight of 482.05 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2-[4-(2-sulfanylethyl)phenyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2-[4-(2-sulfanylethyl)phenyl]-1,4-dihydroisoquinolin-3-one
• PubChem CID: 166752962
• Molecular Formula: C27H28ClNO3S
• Molecular Weight: 482.05 g/mol
• Exact Mass: 481.15
• IUPAC Name: 1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2-[4-(2-sulfanylethyl)phenyl]-1,4-dihydroisoquinolin-3-one
• SMILES: COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(CCS)cc1)C(=O)C2
• InChI: InChI=1S/C27H28ClNO3S/c1-17(2)32-25-16-23-20(14-24(25)31-3)15-26(30)29(22-10-4-18(5-11-22)12-13-33)27(23)19-6-8-21(28)9-7-19/h4-11,14,16-17,27,33H,12-13,15H2,1-3H3
• InChIKey: FXLSLBJUFSZMSM-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 38.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.05
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2-[4-(2-sulfanylethyl)phenyl]-1,4-dihydroisoquinolin-3-one?

The IUPAC name of 1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2-[4-(2-sulfanylethyl)phenyl]-1,4-dihydroisoquinolin-3-one (CID 166752962) is 1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2-[4-(2-sulfanylethyl)phenyl]-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for 1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2-[4-(2-sulfanylethyl)phenyl]-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for 1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2-[4-(2-sulfanylethyl)phenyl]-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(CCS)cc1)C(=O)C2.

What is the InChIKey of 1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2-[4-(2-sulfanylethyl)phenyl]-1,4-dihydroisoquinolin-3-one?

The InChIKey is FXLSLBJUFSZMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO3S/c1-17(2)32-25-16-23-20(14-24(25)31-3)15-26(30)29(22-10-4-18(5-11-22)12-13-33)27(23)19-6-8-21(28)9-7-19/h4-11,14,16-17,27,33H,12-13,15H2,1-3H3.

What are the key properties of 1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2-[4-(2-sulfanylethyl)phenyl]-1,4-dihydroisoquinolin-3-one?

1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2-[4-(2-sulfanylethyl)phenyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 482.05 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2-[4-(2-sulfanylethyl)phenyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 166752962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).