2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide

C23H24ClF2N3O3S — CID 46623475

About 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide

2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide (PubChem CID 46623475) has the molecular formula C23H24ClF2N3O3S and a molecular weight of 495.98 g/mol. Its IUPAC name is 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide.

Molecular Properties

• Compound Name: 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide
• PubChem CID: 46623475
• Molecular Formula: C23H24ClF2N3O3S
• Molecular Weight: 495.98 g/mol
• Exact Mass: 495.12
• IUPAC Name: 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide
• SMILES: CC(C)OCCCn1c(SC(C)C(=O)Nc2c(F)cccc2F)nc2cc(Cl)ccc2c1=O
• InChI: InChI=1S/C23H24ClF2N3O3S/c1-13(2)32-11-5-10-29-22(31)16-9-8-15(24)12-19(16)27-23(29)33-14(3)21(30)28-20-17(25)6-4-7-18(20)26/h4,6-9,12-14H,5,10-11H2,1-3H3,(H,28,30)
• InChIKey: NLXSOHKQDLZSEE-UHFFFAOYSA-N
• XLogP: 5.26
• 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	495.98
LogP ≤ 5	5.26
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-(2,6-difluorophenyl)propanamide?

The IUPAC name of 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide (CID 46623475) is 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide.

What is the SMILES notation for 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide?

The canonical SMILES for 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide is CC(C)OCCCn1c(SC(C)C(=O)Nc2c(F)cccc2F)nc2cc(Cl)ccc2c1=O.

What is the InChIKey of 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide?

The InChIKey is NLXSOHKQDLZSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N3O3S/c1-13(2)32-11-5-10-29-22(31)16-9-8-15(24)12-19(16)27-23(29)33-14(3)21(30)28-20-17(25)6-4-7-18(20)26/h4,6-9,12-14H,5,10-11H2,1-3H3,(H,28,30).

What are the key properties of 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide?

2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide has a molecular weight of 495.98 g/mol, XLogP of 5.26, 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-(2,6-difluorophenyl)propanamide is sourced from PubChem (CID 46623475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).