2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide

C23H26ClN3O3S — CID 42966163

About 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide

2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide (PubChem CID 42966163) has the molecular formula C23H26ClN3O3S and a molecular weight of 460.00 g/mol. Its IUPAC name is 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide
• PubChem CID: 42966163
• Molecular Formula: C23H26ClN3O3S
• Molecular Weight: 460.00 g/mol
• Exact Mass: 459.14
• IUPAC Name: 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide
• SMILES: COc1cc(Cl)c(C)cc1-n1c(SCC(=O)NC(C)C(C)C)nc2ccccc2c1=O
• InChI: InChI=1S/C23H26ClN3O3S/c1-13(2)15(4)25-21(28)12-31-23-26-18-9-7-6-8-16(18)22(29)27(23)19-10-14(3)17(24)11-20(19)30-5/h6-11,13,15H,12H2,1-5H3,(H,25,28)
• InChIKey: KBSIDJVGKWPWDY-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.00
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide?

The IUPAC name of 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide (CID 42966163) is 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide.

What is the SMILES notation for 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide?

The canonical SMILES for 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide is COc1cc(Cl)c(C)cc1-n1c(SCC(=O)NC(C)C(C)C)nc2ccccc2c1=O.

What is the InChIKey of 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide?

The InChIKey is KBSIDJVGKWPWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3S/c1-13(2)15(4)25-21(28)12-31-23-26-18-9-7-6-8-16(18)22(29)27(23)19-10-14(3)17(24)11-20(19)30-5/h6-11,13,15H,12H2,1-5H3,(H,25,28).

What are the key properties of 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide?

2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide has a molecular weight of 460.00 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide is sourced from PubChem (CID 42966163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).