2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-6H-phenanthridin-3-yl]acetic acid

C38H38N2O4S — CID 144931741

About 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-6H-phenanthridin-3-yl]acetic acid

2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-6H-phenanthridin-3-yl]acetic acid (PubChem CID 144931741) has the molecular formula C38H38N2O4S and a molecular weight of 618.80 g/mol. Its IUPAC name is 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-6H-phenanthridin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-6H-phenanthridin-3-yl]acetic acid
• PubChem CID: 144931741
• Molecular Formula: C38H38N2O4S
• Molecular Weight: 618.80 g/mol
• Exact Mass: 618.26
• IUPAC Name: 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-6H-phenanthridin-3-yl]acetic acid
• SMILES: CSN1Cc2ccc(C(=O)N3CCC4(CC3)COc3ccccc34)cc2-c2c(C)c(-c3ccc(C)cc3)c(CC(=O)O)c(C)c21
• InChI: InChI=1S/C38H38N2O4S/c1-23-9-11-26(12-10-23)34-25(3)35-30-19-27(13-14-28(30)21-40(45-4)36(35)24(2)29(34)20-33(41)42)37(43)39-17-15-38(16-18-39)22-44-32-8-6-5-7-31(32)38/h5-14,19H,15-18,20-22H2,1-4H3,(H,41,42)
• InChIKey: IOMHNPYPRJXAKI-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.80
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-6H-phenanthridin-3-yl]acetic acid?

The IUPAC name of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-6H-phenanthridin-3-yl]acetic acid (CID 144931741) is 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-6H-phenanthridin-3-yl]acetic acid.

What is the SMILES notation for 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-6H-phenanthridin-3-yl]acetic acid?

The canonical SMILES for 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-6H-phenanthridin-3-yl]acetic acid is CSN1Cc2ccc(C(=O)N3CCC4(CC3)COc3ccccc34)cc2-c2c(C)c(-c3ccc(C)cc3)c(CC(=O)O)c(C)c21.

What is the InChIKey of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-6H-phenanthridin-3-yl]acetic acid?

The InChIKey is IOMHNPYPRJXAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2O4S/c1-23-9-11-26(12-10-23)34-25(3)35-30-19-27(13-14-28(30)21-40(45-4)36(35)24(2)29(34)20-33(41)42)37(43)39-17-15-38(16-18-39)22-44-32-8-6-5-7-31(32)38/h5-14,19H,15-18,20-22H2,1-4H3,(H,41,42).

What are the key properties of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-6H-phenanthridin-3-yl]acetic acid?

2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-6H-phenanthridin-3-yl]acetic acid has a molecular weight of 618.80 g/mol, XLogP of 7.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-6H-phenanthridin-3-yl]acetic acid is sourced from PubChem (CID 144931741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).