2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide

C24H28ClN3O3S — CID 40948239

About 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide

2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide (PubChem CID 40948239) 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-ethyl-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide
• PubChem CID: 40948239
• 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-ethyl-N-phenylacetamide
• SMILES: CCN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CCCOC(C)C)c1ccccc1
• InChI: InChI=1S/C24H28ClN3O3S/c1-4-27(19-9-6-5-7-10-19)22(29)16-32-24-26-21-15-18(25)11-12-20(21)23(30)28(24)13-8-14-31-17(2)3/h5-7,9-12,15,17H,4,8,13-14,16H2,1-3H3
• InChIKey: VFRKULJPMMBIDU-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 64.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.03
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
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-ethyl-N-phenylacetamide?

The IUPAC name of 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide (CID 40948239) is 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide.

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

The canonical SMILES for 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide is CCN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CCCOC(C)C)c1ccccc1.

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

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

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

2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide has a molecular weight of 474.03 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 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-ethyl-N-phenylacetamide is sourced from PubChem (CID 40948239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).