2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C21H17ClN4O3S — CID 16532634

About 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 16532634) has the molecular formula C21H17ClN4O3S and a molecular weight of 440.91 g/mol. Its IUPAC name is 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• PubChem CID: 16532634
• Molecular Formula: C21H17ClN4O3S
• Molecular Weight: 440.91 g/mol
• Exact Mass: 440.07
• IUPAC Name: 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• SMILES: Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2C)no1
• InChI: InChI=1S/C21H17ClN4O3S/c1-12-10-18(25-29-12)24-19(27)11-30-21-23-16-8-4-3-6-14(16)20(28)26(21)17-9-5-7-15(22)13(17)2/h3-10H,11H2,1-2H3,(H,24,25,27)
• InChIKey: FCGLCCSUWCFRHJ-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 90.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.91
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?

The IUPAC name of 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 16532634) is 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

What is the SMILES notation for 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?

The canonical SMILES for 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2C)no1.

What is the InChIKey of 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?

The InChIKey is FCGLCCSUWCFRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S/c1-12-10-18(25-29-12)24-19(27)11-30-21-23-16-8-4-3-6-14(16)20(28)26(21)17-9-5-7-15(22)13(17)2/h3-10H,11H2,1-2H3,(H,24,25,27).

What are the key properties of 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?

2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 440.91 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 16532634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).