2-[[2-[[4-[4-[(2R)-butan-2-yl]phenyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetyl]-methylamino]-N-(2-chlorophenyl)acetamide

C30H29ClN6O3S — CID 98405848

About 2-[[2-[[4-[4-[(2R)-butan-2-yl]phenyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetyl]-methylamino]-N-(2-chlorophenyl)acetamide

2-[[2-[[4-[4-[(2R)-butan-2-yl]phenyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetyl]-methylamino]-N-(2-chlorophenyl)acetamide (PubChem CID 98405848) has the molecular formula C30H29ClN6O3S and a molecular weight of 589.12 g/mol. Its IUPAC name is 2-[[2-[[4-[4-[(2R)-butan-2-yl]phenyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetyl]-methylamino]-N-(2-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-[[4-[4-[(2R)-butan-2-yl]phenyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetyl]-methylamino]-N-(2-chlorophenyl)acetamide
• PubChem CID: 98405848
• Molecular Formula: C30H29ClN6O3S
• Molecular Weight: 589.12 g/mol
• Exact Mass: 588.17
• IUPAC Name: 2-[[2-[[4-[4-[(2R)-butan-2-yl]phenyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetyl]-methylamino]-N-(2-chlorophenyl)acetamide
• SMILES: CC[C@@H](C)c1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N(C)CC(=O)Nc4ccccc4Cl)nnc23)cc1
• InChI: InChI=1S/C30H29ClN6O3S/c1-4-19(2)20-13-15-21(16-14-20)36-28(40)22-9-5-8-12-25(22)37-29(36)33-34-30(37)41-18-27(39)35(3)17-26(38)32-24-11-7-6-10-23(24)31/h5-16,19H,4,17-18H2,1-3H3,(H,32,38)/t19-/m1/s1
• InChIKey: YYABRHZZAWQWJU-LJQANCHMSA-N
• XLogP: 5.39
• TPSA: 101.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.12
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-[4-[(2R)-butan-2-yl]phenyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetyl]-methylamino]-N-(2-chlorophenyl)acetamide?

The IUPAC name of 2-[[2-[[4-[4-[(2R)-butan-2-yl]phenyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetyl]-methylamino]-N-(2-chlorophenyl)acetamide (CID 98405848) is 2-[[2-[[4-[4-[(2R)-butan-2-yl]phenyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetyl]-methylamino]-N-(2-chlorophenyl)acetamide.

What is the SMILES notation for 2-[[2-[[4-[4-[(2R)-butan-2-yl]phenyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetyl]-methylamino]-N-(2-chlorophenyl)acetamide?

The canonical SMILES for 2-[[2-[[4-[4-[(2R)-butan-2-yl]phenyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetyl]-methylamino]-N-(2-chlorophenyl)acetamide is CC[C@@H](C)c1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N(C)CC(=O)Nc4ccccc4Cl)nnc23)cc1.

What is the InChIKey of 2-[[2-[[4-[4-[(2R)-butan-2-yl]phenyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetyl]-methylamino]-N-(2-chlorophenyl)acetamide?

The InChIKey is YYABRHZZAWQWJU-LJQANCHMSA-N. The full InChI is InChI=1S/C30H29ClN6O3S/c1-4-19(2)20-13-15-21(16-14-20)36-28(40)22-9-5-8-12-25(22)37-29(36)33-34-30(37)41-18-27(39)35(3)17-26(38)32-24-11-7-6-10-23(24)31/h5-16,19H,4,17-18H2,1-3H3,(H,32,38)/t19-/m1/s1.

What are the key properties of 2-[[2-[[4-[4-[(2R)-butan-2-yl]phenyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetyl]-methylamino]-N-(2-chlorophenyl)acetamide?

2-[[2-[[4-[4-[(2R)-butan-2-yl]phenyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetyl]-methylamino]-N-(2-chlorophenyl)acetamide has a molecular weight of 589.12 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-[4-[(2R)-butan-2-yl]phenyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetyl]-methylamino]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 98405848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).