4-(2-hexoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one

C23H32N2O2S — CID 110528003

About 4-(2-hexoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one

4-(2-hexoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one (PubChem CID 110528003) has the molecular formula C23H32N2O2S and a molecular weight of 400.59 g/mol. Its IUPAC name is 4-(2-hexoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one.

Molecular Properties

• Compound Name: 4-(2-hexoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
• PubChem CID: 110528003
• Molecular Formula: C23H32N2O2S
• Molecular Weight: 400.59 g/mol
• Exact Mass: 400.22
• IUPAC Name: 4-(2-hexoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
• SMILES: CCCCCCOc1ccccc1C1NC(=S)N(CCC)C2=C1C(=O)CCC2
• InChI: InChI=1S/C23H32N2O2S/c1-3-5-6-9-16-27-20-14-8-7-11-17(20)22-21-18(12-10-13-19(21)26)25(15-4-2)23(28)24-22/h7-8,11,14,22H,3-6,9-10,12-13,15-16H2,1-2H3,(H,24,28)
• InChIKey: MLQNUBRMWVKMJP-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.59
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 4-(2-hexoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?

The IUPAC name of 4-(2-hexoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one (CID 110528003) is 4-(2-hexoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one.

What is the SMILES notation for 4-(2-hexoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?

The canonical SMILES for 4-(2-hexoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one is CCCCCCOc1ccccc1C1NC(=S)N(CCC)C2=C1C(=O)CCC2.

What is the InChIKey of 4-(2-hexoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?

The InChIKey is MLQNUBRMWVKMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2S/c1-3-5-6-9-16-27-20-14-8-7-11-17(20)22-21-18(12-10-13-19(21)26)25(15-4-2)23(28)24-22/h7-8,11,14,22H,3-6,9-10,12-13,15-16H2,1-2H3,(H,24,28).

What are the key properties of 4-(2-hexoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?

4-(2-hexoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one has a molecular weight of 400.59 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-hexoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one is sourced from PubChem (CID 110528003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).