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

C23H25Cl2N3O3S — CID 40948197

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

2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-[(4-chlorophenyl)methyl]acetamide (PubChem CID 40948197) has the molecular formula C23H25Cl2N3O3S and a molecular weight of 494.44 g/mol. Its IUPAC name is 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-[(4-chlorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
• PubChem CID: 40948197
• Molecular Formula: C23H25Cl2N3O3S
• Molecular Weight: 494.44 g/mol
• Exact Mass: 493.10
• IUPAC Name: 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
• SMILES: CC(C)OCCCn1c(SCC(=O)NCc2ccc(Cl)cc2)nc2cc(Cl)ccc2c1=O
• InChI: InChI=1S/C23H25Cl2N3O3S/c1-15(2)31-11-3-10-28-22(30)19-9-8-18(25)12-20(19)27-23(28)32-14-21(29)26-13-16-4-6-17(24)7-5-16/h4-9,12,15H,3,10-11,13-14H2,1-2H3,(H,26,29)
• InChIKey: IFGYFUJYYCHJTR-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.44
LogP ≤ 5	4.93
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-[(4-chlorophenyl)methyl]acetamide?

The IUPAC name of 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-[(4-chlorophenyl)methyl]acetamide (CID 40948197) is 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-[(4-chlorophenyl)methyl]acetamide.

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

The canonical SMILES for 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-[(4-chlorophenyl)methyl]acetamide is CC(C)OCCCn1c(SCC(=O)NCc2ccc(Cl)cc2)nc2cc(Cl)ccc2c1=O.

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

The InChIKey is IFGYFUJYYCHJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O3S/c1-15(2)31-11-3-10-28-22(30)19-9-8-18(25)12-20(19)27-23(28)32-14-21(29)26-13-16-4-6-17(24)7-5-16/h4-9,12,15H,3,10-11,13-14H2,1-2H3,(H,26,29).

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

2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-[(4-chlorophenyl)methyl]acetamide has a molecular weight of 494.44 g/mol, XLogP of 4.93, 10 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-[(4-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 40948197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).