2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

C28H27N5O3S — CID 20855859

About 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 20855859) has the molecular formula C28H27N5O3S and a molecular weight of 513.62 g/mol. Its IUPAC name is 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 20855859
• Molecular Formula: C28H27N5O3S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.18
• IUPAC Name: 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
• SMILES: COc1cc2nc(SCC(=O)Nc3ccc(C(C)C)cc3)n3nc(-c4ccccc4)nc3c2cc1OC
• InChI: InChI=1S/C28H27N5O3S/c1-17(2)18-10-12-20(13-11-18)29-25(34)16-37-28-30-22-15-24(36-4)23(35-3)14-21(22)27-31-26(32-33(27)28)19-8-6-5-7-9-19/h5-15,17H,16H2,1-4H3,(H,29,34)
• InChIKey: YIRADSFXVIKCFF-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 90.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (CID 20855859) is 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is COc1cc2nc(SCC(=O)Nc3ccc(C(C)C)cc3)n3nc(-c4ccccc4)nc3c2cc1OC.

What is the InChIKey of 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?

The InChIKey is YIRADSFXVIKCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3S/c1-17(2)18-10-12-20(13-11-18)29-25(34)16-37-28-30-22-15-24(36-4)23(35-3)14-21(22)27-31-26(32-33(27)28)19-8-6-5-7-9-19/h5-15,17H,16H2,1-4H3,(H,29,34).

What are the key properties of 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?

2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 513.62 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 20855859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).