N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide

C25H29ClN4O3S — CID 78342113

About N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide

N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide (PubChem CID 78342113) has the molecular formula C25H29ClN4O3S and a molecular weight of 501.05 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide.

Molecular Properties

• Compound Name: N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide
• PubChem CID: 78342113
• Molecular Formula: C25H29ClN4O3S
• Molecular Weight: 501.05 g/mol
• Exact Mass: 500.16
• IUPAC Name: N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide
• SMILES: O=C(CCCCCN1C(=O)C2C=C(N3CCOCC3)C=CC2=NC1=S)NCc1cccc(Cl)c1
• InChI: InChI=1S/C25H29ClN4O3S/c26-19-6-4-5-18(15-19)17-27-23(31)7-2-1-3-10-30-24(32)21-16-20(29-11-13-33-14-12-29)8-9-22(21)28-25(30)34/h4-6,8-9,15-16,21H,1-3,7,10-14,17H2,(H,27,31)
• InChIKey: SVKSLDMYPHCQPU-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.05
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide?

The IUPAC name of N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide (CID 78342113) is N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide.

What is the SMILES notation for N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide?

The canonical SMILES for N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide is O=C(CCCCCN1C(=O)C2C=C(N3CCOCC3)C=CC2=NC1=S)NCc1cccc(Cl)c1.

What is the InChIKey of N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide?

The InChIKey is SVKSLDMYPHCQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O3S/c26-19-6-4-5-18(15-19)17-27-23(31)7-2-1-3-10-30-24(32)21-16-20(29-11-13-33-14-12-29)8-9-22(21)28-25(30)34/h4-6,8-9,15-16,21H,1-3,7,10-14,17H2,(H,27,31).

What are the key properties of N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide?

N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide has a molecular weight of 501.05 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide is sourced from PubChem (CID 78342113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).