6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione

C22H19ClN4S — CID 24909337

About 6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione

6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24909337) has the molecular formula C22H19ClN4S and a molecular weight of 406.94 g/mol. Its IUPAC name is 6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

• Compound Name: 6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
• PubChem CID: 24909337
• Molecular Formula: C22H19ClN4S
• Molecular Weight: 406.94 g/mol
• Exact Mass: 406.10
• IUPAC Name: 6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
• SMILES: S=c1ncc2c([nH]1)CCN(Cc1c(-c3ccc(Cl)cc3)[nH]c3ccccc13)C2
• InChI: InChI=1S/C22H19ClN4S/c23-16-7-5-14(6-8-16)21-18(17-3-1-2-4-20(17)25-21)13-27-10-9-19-15(12-27)11-24-22(28)26-19/h1-8,11,25H,9-10,12-13H2,(H,24,26,28)
• InChIKey: OCEZUEGTJUUILP-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 47.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.94
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?

The IUPAC name of 6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24909337) is 6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

What is the SMILES notation for 6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?

The canonical SMILES for 6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is S=c1ncc2c([nH]1)CCN(Cc1c(-c3ccc(Cl)cc3)[nH]c3ccccc13)C2.

What is the InChIKey of 6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?

The InChIKey is OCEZUEGTJUUILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4S/c23-16-7-5-14(6-8-16)21-18(17-3-1-2-4-20(17)25-21)13-27-10-9-19-15(12-27)11-24-22(28)26-19/h1-8,11,25H,9-10,12-13H2,(H,24,26,28).

What are the key properties of 6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?

6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 406.94 g/mol, XLogP of 5.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24909337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).