3-(6-ethylsulfanyl-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid

C24H27NO3S — CID 22344397

About 3-(6-ethylsulfanyl-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid

3-(6-ethylsulfanyl-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid (PubChem CID 22344397) has the molecular formula C24H27NO3S and a molecular weight of 409.55 g/mol. Its IUPAC name is 3-(6-ethylsulfanyl-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid.

Molecular Properties

• Compound Name: 3-(6-ethylsulfanyl-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid
• PubChem CID: 22344397
• Molecular Formula: C24H27NO3S
• Molecular Weight: 409.55 g/mol
• Exact Mass: 409.17
• IUPAC Name: 3-(6-ethylsulfanyl-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid
• SMILES: CCSc1cc2c(c3c1OC(C)(C)C3)C(c1cccc(C(=O)O)c1)=NC(C)(C)C2
• InChI: InChI=1S/C24H27NO3S/c1-6-29-18-11-16-12-23(2,3)25-20(14-8-7-9-15(10-14)22(26)27)19(16)17-13-24(4,5)28-21(17)18/h7-11H,6,12-13H2,1-5H3,(H,26,27)
• InChIKey: IKOWXEUVXKMHQQ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 58.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.55
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(6-ethylsulfanyl-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid?

The IUPAC name of 3-(6-ethylsulfanyl-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid (CID 22344397) is 3-(6-ethylsulfanyl-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid.

What is the SMILES notation for 3-(6-ethylsulfanyl-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid?

The canonical SMILES for 3-(6-ethylsulfanyl-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid is CCSc1cc2c(c3c1OC(C)(C)C3)C(c1cccc(C(=O)O)c1)=NC(C)(C)C2.

What is the InChIKey of 3-(6-ethylsulfanyl-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid?

The InChIKey is IKOWXEUVXKMHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3S/c1-6-29-18-11-16-12-23(2,3)25-20(14-8-7-9-15(10-14)22(26)27)19(16)17-13-24(4,5)28-21(17)18/h7-11H,6,12-13H2,1-5H3,(H,26,27).

What are the key properties of 3-(6-ethylsulfanyl-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid?

3-(6-ethylsulfanyl-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid has a molecular weight of 409.55 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-ethylsulfanyl-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoic acid is sourced from PubChem (CID 22344397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).