2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide

C25H30ClN3O3S — CID 46623354

About 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide

2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide (PubChem CID 46623354) has the molecular formula C25H30ClN3O3S and a molecular weight of 488.05 g/mol. Its IUPAC name is 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide.

Molecular Properties

• Compound Name: 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide
• PubChem CID: 46623354
• Molecular Formula: C25H30ClN3O3S
• Molecular Weight: 488.05 g/mol
• Exact Mass: 487.17
• IUPAC Name: 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide
• SMILES: Cc1ccc(C)c(NC(=O)C(C)Sc2nc3cc(Cl)ccc3c(=O)n2CCCOC(C)C)c1
• InChI: InChI=1S/C25H30ClN3O3S/c1-15(2)32-12-6-11-29-24(31)20-10-9-19(26)14-22(20)28-25(29)33-18(5)23(30)27-21-13-16(3)7-8-17(21)4/h7-10,13-15,18H,6,11-12H2,1-5H3,(H,27,30)
• InChIKey: DPMLJLIGPZTCKJ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.05
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide?

The IUPAC name of 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide (CID 46623354) is 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide.

What is the SMILES notation for 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide?

The canonical SMILES for 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide is Cc1ccc(C)c(NC(=O)C(C)Sc2nc3cc(Cl)ccc3c(=O)n2CCCOC(C)C)c1.

What is the InChIKey of 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide?

The InChIKey is DPMLJLIGPZTCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O3S/c1-15(2)32-12-6-11-29-24(31)20-10-9-19(26)14-22(20)28-25(29)33-18(5)23(30)27-21-13-16(3)7-8-17(21)4/h7-10,13-15,18H,6,11-12H2,1-5H3,(H,27,30).

What are the key properties of 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide?

2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide has a molecular weight of 488.05 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide is sourced from PubChem (CID 46623354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).