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

C19H17ClN6O3S2 — CID 3153527

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

2-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 3153527) has the molecular formula C19H17ClN6O3S2 and a molecular weight of 476.97 g/mol. Its IUPAC name is 2-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 3153527
• Molecular Formula: C19H17ClN6O3S2
• Molecular Weight: 476.97 g/mol
• Exact Mass: 476.05
• IUPAC Name: 2-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
• SMILES: Cn1c(=O)c2c(nc(SCC(=O)Nc3nccs3)n2Cc2ccc(Cl)cc2)n(C)c1=O
• InChI: InChI=1S/C19H17ClN6O3S2/c1-24-15-14(16(28)25(2)19(24)29)26(9-11-3-5-12(20)6-4-11)18(23-15)31-10-13(27)22-17-21-7-8-30-17/h3-8H,9-10H2,1-2H3,(H,21,22,27)
• InChIKey: IAJSPKYXNQFXLD-UHFFFAOYSA-N
• XLogP: 2.32
• 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	476.97
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide (CID 3153527) is 2-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide.

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

The canonical SMILES for 2-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide is Cn1c(=O)c2c(nc(SCC(=O)Nc3nccs3)n2Cc2ccc(Cl)cc2)n(C)c1=O.

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

The InChIKey is IAJSPKYXNQFXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O3S2/c1-24-15-14(16(28)25(2)19(24)29)26(9-11-3-5-12(20)6-4-11)18(23-15)31-10-13(27)22-17-21-7-8-30-17/h3-8H,9-10H2,1-2H3,(H,21,22,27).

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

2-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 476.97 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 3153527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).