2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide

C26H24ClN3O5S — CID 98484425

About 2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide

2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 98484425) has the molecular formula C26H24ClN3O5S and a molecular weight of 526.01 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
• PubChem CID: 98484425
• Molecular Formula: C26H24ClN3O5S
• Molecular Weight: 526.01 g/mol
• Exact Mass: 525.11
• IUPAC Name: 2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
• SMILES: COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)cc(OC)c1OC
• InChI: InChI=1S/C26H24ClN3O5S/c1-33-21-12-18(13-22(34-2)24(21)35-3)28-23(31)15-36-26-29-20-7-5-4-6-19(20)25(32)30(26)14-16-8-10-17(27)11-9-16/h4-13H,14-15H2,1-3H3,(H,28,31)
• InChIKey: SJVCEAIXXOJOJL-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.01
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide?

The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide (CID 98484425) is 2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide.

What is the SMILES notation for 2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide?

The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)cc(OC)c1OC.

What is the InChIKey of 2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide?

The InChIKey is SJVCEAIXXOJOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O5S/c1-33-21-12-18(13-22(34-2)24(21)35-3)28-23(31)15-36-26-29-20-7-5-4-6-19(20)25(32)30(26)14-16-8-10-17(27)11-9-16/h4-13H,14-15H2,1-3H3,(H,28,31).

What are the key properties of 2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide?

2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 526.01 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 98484425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).