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

C23H21ClN2O2S — CID 21034848

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

1-[[3-chloro-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 21034848) has the molecular formula C23H21ClN2O2S and a molecular weight of 424.95 g/mol. Its IUPAC name is 1-[[3-chloro-4-(4-methylphenyl)-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-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 21034848
• Molecular Formula: C23H21ClN2O2S
• Molecular Weight: 424.95 g/mol
• Exact Mass: 424.10
• IUPAC Name: 1-[[3-chloro-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• SMILES: Cc1ccc(-c2c(Cl)c(CN3C(=O)CCC3=O)nc3sc4c(c23)CCCC4)cc1
• InChI: InChI=1S/C23H21ClN2O2S/c1-13-6-8-14(9-7-13)20-21-15-4-2-3-5-17(15)29-23(21)25-16(22(20)24)12-26-18(27)10-11-19(26)28/h6-9H,2-5,10-12H2,1H3
• InChIKey: XVKRQCBWQJOXNZ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 50.27 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.95
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-methylphenyl)-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-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 21034848) is 1-[[3-chloro-4-(4-methylphenyl)-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-4-(4-methylphenyl)-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-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is Cc1ccc(-c2c(Cl)c(CN3C(=O)CCC3=O)nc3sc4c(c23)CCCC4)cc1.

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

The InChIKey is XVKRQCBWQJOXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O2S/c1-13-6-8-14(9-7-13)20-21-15-4-2-3-5-17(15)29-23(21)25-16(22(20)24)12-26-18(27)10-11-19(26)28/h6-9H,2-5,10-12H2,1H3.

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

1-[[3-chloro-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 424.95 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-chloro-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 21034848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).