2-[4-(1,2,3-benzothiadiazol-4-ylcarbamothioyl)piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid

C21H20N8O3S2 — CID 56962891

About 2-[4-(1,2,3-benzothiadiazol-4-ylcarbamothioyl)piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid

2-[4-(1,2,3-benzothiadiazol-4-ylcarbamothioyl)piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 56962891) has the molecular formula C21H20N8O3S2 and a molecular weight of 496.58 g/mol. Its IUPAC name is 2-[4-(1,2,3-benzothiadiazol-4-ylcarbamothioyl)piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-(1,2,3-benzothiadiazol-4-ylcarbamothioyl)piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 56962891
• Molecular Formula: C21H20N8O3S2
• Molecular Weight: 496.58 g/mol
• Exact Mass: 496.11
• IUPAC Name: 2-[4-(1,2,3-benzothiadiazol-4-ylcarbamothioyl)piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cccc5snnc45)CC3)nc21
• InChI: InChI=1S/C21H20N8O3S2/c1-2-27-11-13(19(31)32)17(30)12-10-22-20(24-18(12)27)28-6-8-29(9-7-28)21(33)23-14-4-3-5-15-16(14)25-26-34-15/h3-5,10-11H,2,6-9H2,1H3,(H,23,33)(H,31,32)
• InChIKey: XMINKHGKOXSTDX-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 129.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.58
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2,3-benzothiadiazol-4-ylcarbamothioyl)piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 2-[4-(1,2,3-benzothiadiazol-4-ylcarbamothioyl)piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 56962891) is 2-[4-(1,2,3-benzothiadiazol-4-ylcarbamothioyl)piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 2-[4-(1,2,3-benzothiadiazol-4-ylcarbamothioyl)piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 2-[4-(1,2,3-benzothiadiazol-4-ylcarbamothioyl)piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cccc5snnc45)CC3)nc21.

What is the InChIKey of 2-[4-(1,2,3-benzothiadiazol-4-ylcarbamothioyl)piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?

The InChIKey is XMINKHGKOXSTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O3S2/c1-2-27-11-13(19(31)32)17(30)12-10-22-20(24-18(12)27)28-6-8-29(9-7-28)21(33)23-14-4-3-5-15-16(14)25-26-34-15/h3-5,10-11H,2,6-9H2,1H3,(H,23,33)(H,31,32).

What are the key properties of 2-[4-(1,2,3-benzothiadiazol-4-ylcarbamothioyl)piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?

2-[4-(1,2,3-benzothiadiazol-4-ylcarbamothioyl)piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 496.58 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,2,3-benzothiadiazol-4-ylcarbamothioyl)piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 56962891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).