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

C24H28ClN3O3S — CID 40948196

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

2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide (PubChem CID 40948196) has the molecular formula C24H28ClN3O3S and a molecular weight of 474.03 g/mol. Its IUPAC name is 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
• PubChem CID: 40948196
• Molecular Formula: C24H28ClN3O3S
• Molecular Weight: 474.03 g/mol
• Exact Mass: 473.15
• IUPAC Name: 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2CCCOC(C)C)c1C
• InChI: InChI=1S/C24H28ClN3O3S/c1-15(2)31-12-6-11-28-23(30)19-10-9-18(25)13-21(19)27-24(28)32-14-22(29)26-20-8-5-7-16(3)17(20)4/h5,7-10,13,15H,6,11-12,14H2,1-4H3,(H,26,29)
• InChIKey: MWYSADPDFDLIBO-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.03
LogP ≤ 5	5.21
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-(2,3-dimethylphenyl)acetamide?

The IUPAC name of 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide (CID 40948196) is 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2CCCOC(C)C)c1C.

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

The InChIKey is MWYSADPDFDLIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3S/c1-15(2)31-12-6-11-28-23(30)19-10-9-18(25)13-21(19)27-24(28)32-14-22(29)26-20-8-5-7-16(3)17(20)4/h5,7-10,13,15H,6,11-12,14H2,1-4H3,(H,26,29).

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

2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 474.03 g/mol, XLogP of 5.21, 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-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 40948196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).