N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide

C22H24N8O4S2 — CID 24661140

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide (PubChem CID 24661140) has the molecular formula C22H24N8O4S2 and a molecular weight of 528.62 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
• PubChem CID: 24661140
• Molecular Formula: C22H24N8O4S2
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.14
• IUPAC Name: N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
• SMILES: COCCN(C(=O)CSc1nnc(-c2cccs2)n1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C22H24N8O4S2/c1-34-10-9-28(16(31)13-36-22-27-26-19(30(22)24)15-8-5-11-35-15)17-18(23)29(21(33)25-20(17)32)12-14-6-3-2-4-7-14/h2-8,11H,9-10,12-13,23-24H2,1H3,(H,25,32,33)
• InChIKey: IEHMVDNRNIEYGK-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 167.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide?

The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide (CID 24661140) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide.

What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide?

The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide is COCCN(C(=O)CSc1nnc(-c2cccs2)n1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.

What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide?

The InChIKey is IEHMVDNRNIEYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O4S2/c1-34-10-9-28(16(31)13-36-22-27-26-19(30(22)24)15-8-5-11-35-15)17-18(23)29(21(33)25-20(17)32)12-14-6-3-2-4-7-14/h2-8,11H,9-10,12-13,23-24H2,1H3,(H,25,32,33).

What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide?

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide has a molecular weight of 528.62 g/mol, XLogP of 0.97, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 24661140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).