2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide

C20H20N6O3S2 — CID 3188071

About 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide

2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 3188071) has the molecular formula C20H20N6O3S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 3188071
• Molecular Formula: C20H20N6O3S2
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.10
• IUPAC Name: 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
• SMILES: Cc1ccc(Cn2c(SCC(=O)Nc3nccs3)nc3c2c(=O)n(C)c(=O)n3C)cc1
• InChI: InChI=1S/C20H20N6O3S2/c1-12-4-6-13(7-5-12)10-26-15-16(24(2)20(29)25(3)17(15)28)23-19(26)31-11-14(27)22-18-21-8-9-30-18/h4-9H,10-11H2,1-3H3,(H,21,22,27)
• InChIKey: HIYMIUVMUYAINE-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 103.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide (CID 3188071) is 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide is Cc1ccc(Cn2c(SCC(=O)Nc3nccs3)nc3c2c(=O)n(C)c(=O)n3C)cc1.

What is the InChIKey of 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is HIYMIUVMUYAINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S2/c1-12-4-6-13(7-5-12)10-26-15-16(24(2)20(29)25(3)17(15)28)23-19(26)31-11-14(27)22-18-21-8-9-30-18/h4-9H,10-11H2,1-3H3,(H,21,22,27).

What are the key properties of 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?

2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 456.55 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 3188071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).