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

C23H21ClN2O4S — CID 22048170

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

1-[[3-chloro-7-hydroxy-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 22048170) has the molecular formula C23H21ClN2O4S and a molecular weight of 456.95 g/mol. Its IUPAC name is 1-[[3-chloro-7-hydroxy-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[[3-chloro-7-hydroxy-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 22048170
• Molecular Formula: C23H21ClN2O4S
• Molecular Weight: 456.95 g/mol
• Exact Mass: 456.09
• IUPAC Name: 1-[[3-chloro-7-hydroxy-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[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)cc1
• InChI: InChI=1S/C23H21ClN2O4S/c1-30-14-5-2-12(3-6-14)20-21-15-7-4-13(27)10-17(15)31-23(21)25-16(22(20)24)11-26-18(28)8-9-19(26)29/h2-3,5-6,13,27H,4,7-11H2,1H3
• InChIKey: PEJWVNIURDBNIL-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.95
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
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-7-hydroxy-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[[3-chloro-7-hydroxy-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 22048170) is 1-[[3-chloro-7-hydroxy-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

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

The canonical SMILES for 1-[[3-chloro-7-hydroxy-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[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)cc1.

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

The InChIKey is PEJWVNIURDBNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4S/c1-30-14-5-2-12(3-6-14)20-21-15-7-4-13(27)10-17(15)31-23(21)25-16(22(20)24)11-26-18(28)8-9-19(26)29/h2-3,5-6,13,27H,4,7-11H2,1H3.

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

1-[[3-chloro-7-hydroxy-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 456.95 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-chloro-7-hydroxy-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 22048170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).