2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide

C26H23BrN4O5S — CID 4508153

About 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide

2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 4508153) has the molecular formula C26H23BrN4O5S and a molecular weight of 583.46 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
• PubChem CID: 4508153
• Molecular Formula: C26H23BrN4O5S
• Molecular Weight: 583.46 g/mol
• Exact Mass: 582.06
• IUPAC Name: 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
• SMILES: COc1ccc(C=NNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)c(OC)c1OC
• InChI: InChI=1S/C26H23BrN4O5S/c1-34-21-13-8-16(23(35-2)24(21)36-3)14-28-30-22(32)15-37-26-29-20-7-5-4-6-19(20)25(33)31(26)18-11-9-17(27)10-12-18/h4-14H,15H2,1-3H3,(H,30,32)
• InChIKey: QKXSYDJYQSOPAZ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 104.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.46
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide (CID 4508153) is 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide is COc1ccc(C=NNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)c(OC)c1OC.

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

The InChIKey is QKXSYDJYQSOPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN4O5S/c1-34-21-13-8-16(23(35-2)24(21)36-3)14-28-30-22(32)15-37-26-29-20-7-5-4-6-19(20)25(33)31(26)18-11-9-17(27)10-12-18/h4-14H,15H2,1-3H3,(H,30,32).

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

2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 583.46 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 4508153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).