2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide

C24H25ClN4O2S — CID 42984840

About 2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide

2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide (PubChem CID 42984840) has the molecular formula C24H25ClN4O2S and a molecular weight of 469.01 g/mol. Its IUPAC name is 2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide
• PubChem CID: 42984840
• Molecular Formula: C24H25ClN4O2S
• Molecular Weight: 469.01 g/mol
• Exact Mass: 468.14
• IUPAC Name: 2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide
• SMILES: Cc1cccc(-n2c(SCC(=O)NC(C)(C#N)C(C)C)nc3cc(Cl)ccc3c2=O)c1C
• InChI: InChI=1S/C24H25ClN4O2S/c1-14(2)24(5,13-26)28-21(30)12-32-23-27-19-11-17(25)9-10-18(19)22(31)29(23)20-8-6-7-15(3)16(20)4/h6-11,14H,12H2,1-5H3,(H,28,30)
• InChIKey: PALINXZOZWOBLI-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 87.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.01
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide?

The IUPAC name of 2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide (CID 42984840) is 2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide.

What is the SMILES notation for 2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide?

The canonical SMILES for 2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide is Cc1cccc(-n2c(SCC(=O)NC(C)(C#N)C(C)C)nc3cc(Cl)ccc3c2=O)c1C.

What is the InChIKey of 2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide?

The InChIKey is PALINXZOZWOBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2S/c1-14(2)24(5,13-26)28-21(30)12-32-23-27-19-11-17(25)9-10-18(19)22(31)29(23)20-8-6-7-15(3)16(20)4/h6-11,14H,12H2,1-5H3,(H,28,30).

What are the key properties of 2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide?

2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide has a molecular weight of 469.01 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide is sourced from PubChem (CID 42984840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).