2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide

C20H26ClN3O3S — CID 4828340

About 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide

2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide (PubChem CID 4828340) has the molecular formula C20H26ClN3O3S and a molecular weight of 423.97 g/mol. Its IUPAC name is 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide.

Molecular Properties

• Compound Name: 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
• PubChem CID: 4828340
• Molecular Formula: C20H26ClN3O3S
• Molecular Weight: 423.97 g/mol
• Exact Mass: 423.14
• IUPAC Name: 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
• SMILES: CC(C)CCNC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CC1CCCO1
• InChI: InChI=1S/C20H26ClN3O3S/c1-13(2)7-8-22-18(25)12-28-20-23-17-10-14(21)5-6-16(17)19(26)24(20)11-15-4-3-9-27-15/h5-6,10,13,15H,3-4,7-9,11-12H2,1-2H3,(H,22,25)
• InChIKey: JFFPPUUWQIESPR-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.97
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide?

The IUPAC name of 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide (CID 4828340) is 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide.

What is the SMILES notation for 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide?

The canonical SMILES for 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CC1CCCO1.

What is the InChIKey of 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide?

The InChIKey is JFFPPUUWQIESPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3S/c1-13(2)7-8-22-18(25)12-28-20-23-17-10-14(21)5-6-16(17)19(26)24(20)11-15-4-3-9-27-15/h5-6,10,13,15H,3-4,7-9,11-12H2,1-2H3,(H,22,25).

What are the key properties of 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide?

2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide has a molecular weight of 423.97 g/mol, XLogP of 3.48, 8 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-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 4828340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).