1-[[3-chloro-4-(4-methoxyphenyl)-8,8-dimethyl-7-oxo-5,6-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

C25H23ClN2O4S — CID 10299624

About 1-[[3-chloro-4-(4-methoxyphenyl)-8,8-dimethyl-7-oxo-5,6-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

1-[[3-chloro-4-(4-methoxyphenyl)-8,8-dimethyl-7-oxo-5,6-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 10299624) has the molecular formula C25H23ClN2O4S and a molecular weight of 482.99 g/mol. Its IUPAC name is 1-[[3-chloro-4-(4-methoxyphenyl)-8,8-dimethyl-7-oxo-5,6-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[[3-chloro-4-(4-methoxyphenyl)-8,8-dimethyl-7-oxo-5,6-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 10299624
• Molecular Formula: C25H23ClN2O4S
• Molecular Weight: 482.99 g/mol
• Exact Mass: 482.11
• IUPAC Name: 1-[[3-chloro-4-(4-methoxyphenyl)-8,8-dimethyl-7-oxo-5,6-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• SMILES: COc1ccc(-c2c(Cl)c(CN3C(=O)CCC3=O)nc3sc4c(c23)CCC(=O)C4(C)C)cc1
• InChI: InChI=1S/C25H23ClN2O4S/c1-25(2)17(29)9-8-15-21-20(13-4-6-14(32-3)7-5-13)22(26)16(27-24(21)33-23(15)25)12-28-18(30)10-11-19(28)31/h4-7H,8-12H2,1-3H3
• InChIKey: IBUGVUACUUYSJL-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 76.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.99
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-4-(4-methoxyphenyl)-8,8-dimethyl-7-oxo-5,6-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[[3-chloro-4-(4-methoxyphenyl)-8,8-dimethyl-7-oxo-5,6-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 10299624) is 1-[[3-chloro-4-(4-methoxyphenyl)-8,8-dimethyl-7-oxo-5,6-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[[3-chloro-4-(4-methoxyphenyl)-8,8-dimethyl-7-oxo-5,6-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[[3-chloro-4-(4-methoxyphenyl)-8,8-dimethyl-7-oxo-5,6-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is COc1ccc(-c2c(Cl)c(CN3C(=O)CCC3=O)nc3sc4c(c23)CCC(=O)C4(C)C)cc1.

What is the InChIKey of 1-[[3-chloro-4-(4-methoxyphenyl)-8,8-dimethyl-7-oxo-5,6-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The InChIKey is IBUGVUACUUYSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4S/c1-25(2)17(29)9-8-15-21-20(13-4-6-14(32-3)7-5-13)22(26)16(27-24(21)33-23(15)25)12-28-18(30)10-11-19(28)31/h4-7H,8-12H2,1-3H3.

What are the key properties of 1-[[3-chloro-4-(4-methoxyphenyl)-8,8-dimethyl-7-oxo-5,6-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

1-[[3-chloro-4-(4-methoxyphenyl)-8,8-dimethyl-7-oxo-5,6-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 482.99 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-chloro-4-(4-methoxyphenyl)-8,8-dimethyl-7-oxo-5,6-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 10299624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).