5-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-phenylpentanamide

C28H34N4O4S — CID 75545425

About 5-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-phenylpentanamide

5-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-phenylpentanamide (PubChem CID 75545425) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is 5-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-phenylpentanamide.

Molecular Properties

• Compound Name: 5-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-phenylpentanamide
• PubChem CID: 75545425
• Molecular Formula: C28H34N4O4S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.23
• IUPAC Name: 5-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-phenylpentanamide
• SMILES: CSc1cccc(NC(=O)CN2C(=O)N(CCCCC(=O)Nc3ccccc3)C(=O)C3CCCCC32)c1
• InChI: InChI=1S/C28H34N4O4S/c1-37-22-13-9-12-21(18-22)30-26(34)19-32-24-15-6-5-14-23(24)27(35)31(28(32)36)17-8-7-16-25(33)29-20-10-3-2-4-11-20/h2-4,9-13,18,23-24H,5-8,14-17,19H2,1H3,(H,29,33)(H,30,34)
• InChIKey: QIFQUNBZUMZZSY-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-phenylpentanamide?

The IUPAC name of 5-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-phenylpentanamide (CID 75545425) is 5-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-phenylpentanamide.

What is the SMILES notation for 5-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-phenylpentanamide?

The canonical SMILES for 5-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-phenylpentanamide is CSc1cccc(NC(=O)CN2C(=O)N(CCCCC(=O)Nc3ccccc3)C(=O)C3CCCCC32)c1.

What is the InChIKey of 5-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-phenylpentanamide?

The InChIKey is QIFQUNBZUMZZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-37-22-13-9-12-21(18-22)30-26(34)19-32-24-15-6-5-14-23(24)27(35)31(28(32)36)17-8-7-16-25(33)29-20-10-3-2-4-11-20/h2-4,9-13,18,23-24H,5-8,14-17,19H2,1H3,(H,29,33)(H,30,34).

What are the key properties of 5-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-phenylpentanamide?

5-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-phenylpentanamide has a molecular weight of 522.67 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-phenylpentanamide is sourced from PubChem (CID 75545425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).