3-(4-chloro-2-methoxy-5-methylphenyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one

C23H23ClN4O3S — CID 46567520

About 3-(4-chloro-2-methoxy-5-methylphenyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one

3-(4-chloro-2-methoxy-5-methylphenyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one (PubChem CID 46567520) has the molecular formula C23H23ClN4O3S and a molecular weight of 470.98 g/mol. Its IUPAC name is 3-(4-chloro-2-methoxy-5-methylphenyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-(4-chloro-2-methoxy-5-methylphenyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
• PubChem CID: 46567520
• Molecular Formula: C23H23ClN4O3S
• Molecular Weight: 470.98 g/mol
• Exact Mass: 470.12
• IUPAC Name: 3-(4-chloro-2-methoxy-5-methylphenyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
• SMILES: CCCc1noc(C(C)Sc2nc3ccccc3c(=O)n2-c2cc(C)c(Cl)cc2OC)n1
• InChI: InChI=1S/C23H23ClN4O3S/c1-5-8-20-26-21(31-27-20)14(3)32-23-25-17-10-7-6-9-15(17)22(29)28(23)18-11-13(2)16(24)12-19(18)30-4/h6-7,9-12,14H,5,8H2,1-4H3
• InChIKey: DYADFZVITOAKND-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 83.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.98
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methoxy-5-methylphenyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one?

The IUPAC name of 3-(4-chloro-2-methoxy-5-methylphenyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one (CID 46567520) is 3-(4-chloro-2-methoxy-5-methylphenyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one.

What is the SMILES notation for 3-(4-chloro-2-methoxy-5-methylphenyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one?

The canonical SMILES for 3-(4-chloro-2-methoxy-5-methylphenyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one is CCCc1noc(C(C)Sc2nc3ccccc3c(=O)n2-c2cc(C)c(Cl)cc2OC)n1.

What is the InChIKey of 3-(4-chloro-2-methoxy-5-methylphenyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one?

The InChIKey is DYADFZVITOAKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3S/c1-5-8-20-26-21(31-27-20)14(3)32-23-25-17-10-7-6-9-15(17)22(29)28(23)18-11-13(2)16(24)12-19(18)30-4/h6-7,9-12,14H,5,8H2,1-4H3.

What are the key properties of 3-(4-chloro-2-methoxy-5-methylphenyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one?

3-(4-chloro-2-methoxy-5-methylphenyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one has a molecular weight of 470.98 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-2-methoxy-5-methylphenyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 46567520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).