2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide

C21H24N6O4S2 — CID 647890

About 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide

2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 647890) has the molecular formula C21H24N6O4S2 and a molecular weight of 488.60 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 647890
• Molecular Formula: C21H24N6O4S2
• Molecular Weight: 488.60 g/mol
• Exact Mass: 488.13
• IUPAC Name: 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
• SMILES: CCOc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n(C)c(=O)n4C)n3C(C)C)sc2c1
• InChI: InChI=1S/C21H24N6O4S2/c1-6-31-12-7-8-13-14(9-12)33-19(22-13)23-15(28)10-32-20-24-17-16(27(20)11(2)3)18(29)26(5)21(30)25(17)4/h7-9,11H,6,10H2,1-5H3,(H,22,23,28)
• InChIKey: UTLBAAZFGNDVIP-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 113.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.60
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide (CID 647890) is 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide is CCOc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n(C)c(=O)n4C)n3C(C)C)sc2c1.

What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is UTLBAAZFGNDVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4S2/c1-6-31-12-7-8-13-14(9-12)33-19(22-13)23-15(28)10-32-20-24-17-16(27(20)11(2)3)18(29)26(5)21(30)25(17)4/h7-9,11H,6,10H2,1-5H3,(H,22,23,28).

What are the key properties of 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?

2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 488.60 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 647890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).