2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide

C28H28N4O3S — CID 5172120

About 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide

2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide (PubChem CID 5172120) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide
• PubChem CID: 5172120
• Molecular Formula: C28H28N4O3S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.19
• IUPAC Name: 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide
• SMILES: CCOc1ccc(-n2c(SCC(=O)NN=Cc3ccc(C(C)C)cc3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C28H28N4O3S/c1-4-35-23-15-13-22(14-16-23)32-27(34)24-7-5-6-8-25(24)30-28(32)36-18-26(33)31-29-17-20-9-11-21(12-10-20)19(2)3/h5-17,19H,4,18H2,1-3H3,(H,31,33)
• InChIKey: DBICQEAJKLYVIJ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide (CID 5172120) is 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide is CCOc1ccc(-n2c(SCC(=O)NN=Cc3ccc(C(C)C)cc3)nc3ccccc3c2=O)cc1.

What is the InChIKey of 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide?

The InChIKey is DBICQEAJKLYVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-4-35-23-15-13-22(14-16-23)32-27(34)24-7-5-6-8-25(24)30-28(32)36-18-26(33)31-29-17-20-9-11-21(12-10-20)19(2)3/h5-17,19H,4,18H2,1-3H3,(H,31,33).

What are the key properties of 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide?

2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide has a molecular weight of 500.62 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 5172120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).