benzyl 2-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-2-propylphenoxy]acetate

C29H30N2O6S — CID 87891199

About benzyl 2-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-2-propylphenoxy]acetate

benzyl 2-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-2-propylphenoxy]acetate (PubChem CID 87891199) has the molecular formula C29H30N2O6S and a molecular weight of 534.63 g/mol. Its IUPAC name is benzyl 2-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-2-propylphenoxy]acetate.

Molecular Properties

• Compound Name: benzyl 2-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-2-propylphenoxy]acetate
• PubChem CID: 87891199
• Molecular Formula: C29H30N2O6S
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.18
• IUPAC Name: benzyl 2-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-2-propylphenoxy]acetate
• SMILES: CCCc1c(OCC(=O)OCc2ccccc2)ccc(C(=O)CN2C=C3C=CC(C(N)=S)C(=O)C3C2)c1O
• InChI: InChI=1S/C29H30N2O6S/c1-2-6-21-25(36-17-26(33)37-16-18-7-4-3-5-8-18)12-11-20(27(21)34)24(32)15-31-13-19-9-10-22(29(30)38)28(35)23(19)14-31/h3-5,7-13,22-23,34H,2,6,14-17H2,1H3,(H2,30,38)
• InChIKey: AFXGDNGFLLAGLQ-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 119.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-2-propylphenoxy]acetate?

The IUPAC name of benzyl 2-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-2-propylphenoxy]acetate (CID 87891199) is benzyl 2-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-2-propylphenoxy]acetate.

What is the SMILES notation for benzyl 2-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-2-propylphenoxy]acetate?

The canonical SMILES for benzyl 2-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-2-propylphenoxy]acetate is CCCc1c(OCC(=O)OCc2ccccc2)ccc(C(=O)CN2C=C3C=CC(C(N)=S)C(=O)C3C2)c1O.

What is the InChIKey of benzyl 2-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-2-propylphenoxy]acetate?

The InChIKey is AFXGDNGFLLAGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O6S/c1-2-6-21-25(36-17-26(33)37-16-18-7-4-3-5-8-18)12-11-20(27(21)34)24(32)15-31-13-19-9-10-22(29(30)38)28(35)23(19)14-31/h3-5,7-13,22-23,34H,2,6,14-17H2,1H3,(H2,30,38).

What are the key properties of benzyl 2-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-2-propylphenoxy]acetate?

benzyl 2-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-2-propylphenoxy]acetate has a molecular weight of 534.63 g/mol, XLogP of 3.51, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[4-[2-(6-carbamothioyl-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]-3-hydroxy-2-propylphenoxy]acetate is sourced from PubChem (CID 87891199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).