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

C23H17ClN4O3S2 — CID 2651882

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

3-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 2651882) has the molecular formula C23H17ClN4O3S2 and a molecular weight of 497.00 g/mol. Its IUPAC name is 3-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
• PubChem CID: 2651882
• Molecular Formula: C23H17ClN4O3S2
• Molecular Weight: 497.00 g/mol
• Exact Mass: 496.04
• IUPAC Name: 3-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
• SMILES: COc1cc(Cl)c(C)cc1-n1c(SCc2nnc(-c3cccs3)o2)nc2ccccc2c1=O
• InChI: InChI=1S/C23H17ClN4O3S2/c1-13-10-17(18(30-2)11-15(13)24)28-22(29)14-6-3-4-7-16(14)25-23(28)33-12-20-26-27-21(31-20)19-8-5-9-32-19/h3-11H,12H2,1-2H3
• InChIKey: SISPNGPWHLPWTI-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 83.04 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.00
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one (CID 2651882) is 3-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one.

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

The canonical SMILES for 3-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one is COc1cc(Cl)c(C)cc1-n1c(SCc2nnc(-c3cccs3)o2)nc2ccccc2c1=O.

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

The InChIKey is SISPNGPWHLPWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O3S2/c1-13-10-17(18(30-2)11-15(13)24)28-22(29)14-6-3-4-7-16(14)25-23(28)33-12-20-26-27-21(31-20)19-8-5-9-32-19/h3-11H,12H2,1-2H3.

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

3-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 497.00 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 2651882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).