1-[[6-chloro-5-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-thiopyrano[3,4-b][1]benzothiol-7-yl]methyl]pyrrolidine-2,5-dione

C23H20ClNO4S2 — CID 10162465

About 1-[[6-chloro-5-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-thiopyrano[3,4-b][1]benzothiol-7-yl]methyl]pyrrolidine-2,5-dione

1-[[6-chloro-5-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-thiopyrano[3,4-b][1]benzothiol-7-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 10162465) has the molecular formula C23H20ClNO4S2 and a molecular weight of 474.00 g/mol. Its IUPAC name is 1-[[6-chloro-5-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-thiopyrano[3,4-b][1]benzothiol-7-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[[6-chloro-5-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-thiopyrano[3,4-b][1]benzothiol-7-yl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 10162465
• Molecular Formula: C23H20ClNO4S2
• Molecular Weight: 474.00 g/mol
• Exact Mass: 473.05
• IUPAC Name: 1-[[6-chloro-5-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-thiopyrano[3,4-b][1]benzothiol-7-yl]methyl]pyrrolidine-2,5-dione
• SMILES: COc1ccc(-c2c(Cl)c(CN3C(=O)CCC3=O)cc3sc4c(c23)CCS(=O)C4)cc1
• InChI: InChI=1S/C23H20ClNO4S2/c1-29-15-4-2-13(3-5-15)21-22-16-8-9-31(28)12-18(16)30-17(22)10-14(23(21)24)11-25-19(26)6-7-20(25)27/h2-5,10H,6-9,11-12H2,1H3
• InChIKey: BSVMWJUBCJZKMM-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.00
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[6-chloro-5-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-thiopyrano[3,4-b][1]benzothiol-7-yl]methyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[[6-chloro-5-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-thiopyrano[3,4-b][1]benzothiol-7-yl]methyl]pyrrolidine-2,5-dione (CID 10162465) is 1-[[6-chloro-5-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-thiopyrano[3,4-b][1]benzothiol-7-yl]methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[[6-chloro-5-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-thiopyrano[3,4-b][1]benzothiol-7-yl]methyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[[6-chloro-5-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-thiopyrano[3,4-b][1]benzothiol-7-yl]methyl]pyrrolidine-2,5-dione is COc1ccc(-c2c(Cl)c(CN3C(=O)CCC3=O)cc3sc4c(c23)CCS(=O)C4)cc1.

What is the InChIKey of 1-[[6-chloro-5-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-thiopyrano[3,4-b][1]benzothiol-7-yl]methyl]pyrrolidine-2,5-dione?

The InChIKey is BSVMWJUBCJZKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO4S2/c1-29-15-4-2-13(3-5-15)21-22-16-8-9-31(28)12-18(16)30-17(22)10-14(23(21)24)11-25-19(26)6-7-20(25)27/h2-5,10H,6-9,11-12H2,1H3.

What are the key properties of 1-[[6-chloro-5-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-thiopyrano[3,4-b][1]benzothiol-7-yl]methyl]pyrrolidine-2,5-dione?

1-[[6-chloro-5-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-thiopyrano[3,4-b][1]benzothiol-7-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 474.00 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-chloro-5-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-thiopyrano[3,4-b][1]benzothiol-7-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 10162465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).