2-[[3-benzylsulfanyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoyl]amino]acetic acid

C32H28N2O7S — CID 73400133

About 2-[[3-benzylsulfanyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoyl]amino]acetic acid

2-[[3-benzylsulfanyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoyl]amino]acetic acid (PubChem CID 73400133) has the molecular formula C32H28N2O7S and a molecular weight of 584.65 g/mol. Its IUPAC name is 2-[[3-benzylsulfanyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-benzylsulfanyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoyl]amino]acetic acid
• PubChem CID: 73400133
• Molecular Formula: C32H28N2O7S
• Molecular Weight: 584.65 g/mol
• Exact Mass: 584.16
• IUPAC Name: 2-[[3-benzylsulfanyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoyl]amino]acetic acid
• SMILES: Cc1c(CC(=O)NC(CSCc2ccccc2)C(=O)NCC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12
• InChI: InChI=1S/C32H28N2O7S/c1-19-22-12-24-25(21-10-6-3-7-11-21)16-40-27(24)14-28(22)41-32(39)23(19)13-29(35)34-26(31(38)33-15-30(36)37)18-42-17-20-8-4-2-5-9-20/h2-12,14,16,26H,13,15,17-18H2,1H3,(H,33,38)(H,34,35)(H,36,37)
• InChIKey: RMXDFZIYNFTYOS-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 138.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.65
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-benzylsulfanyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoyl]amino]acetic acid?

The IUPAC name of 2-[[3-benzylsulfanyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoyl]amino]acetic acid (CID 73400133) is 2-[[3-benzylsulfanyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[3-benzylsulfanyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoyl]amino]acetic acid?

The canonical SMILES for 2-[[3-benzylsulfanyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoyl]amino]acetic acid is Cc1c(CC(=O)NC(CSCc2ccccc2)C(=O)NCC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12.

What is the InChIKey of 2-[[3-benzylsulfanyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoyl]amino]acetic acid?

The InChIKey is RMXDFZIYNFTYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O7S/c1-19-22-12-24-25(21-10-6-3-7-11-21)16-40-27(24)14-28(22)41-32(39)23(19)13-29(35)34-26(31(38)33-15-30(36)37)18-42-17-20-8-4-2-5-9-20/h2-12,14,16,26H,13,15,17-18H2,1H3,(H,33,38)(H,34,35)(H,36,37).

What are the key properties of 2-[[3-benzylsulfanyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoyl]amino]acetic acid?

2-[[3-benzylsulfanyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoyl]amino]acetic acid has a molecular weight of 584.65 g/mol, XLogP of 4.68, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-benzylsulfanyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 73400133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).