2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C25H20ClN3O4S — CID 16532631

About 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 16532631) has the molecular formula C25H20ClN3O4S and a molecular weight of 493.97 g/mol. Its IUPAC name is 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• PubChem CID: 16532631
• Molecular Formula: C25H20ClN3O4S
• Molecular Weight: 493.97 g/mol
• Exact Mass: 493.09
• IUPAC Name: 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• SMILES: Cc1c(Cl)cccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O
• InChI: InChI=1S/C25H20ClN3O4S/c1-15-18(26)6-4-8-20(15)29-24(31)17-5-2-3-7-19(17)28-25(29)34-14-23(30)27-16-9-10-21-22(13-16)33-12-11-32-21/h2-10,13H,11-12,14H2,1H3,(H,27,30)
• InChIKey: DEBMMNDLFFWKOG-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.97
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

The IUPAC name of 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 16532631) is 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

What is the SMILES notation for 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

The canonical SMILES for 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is Cc1c(Cl)cccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O.

What is the InChIKey of 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

The InChIKey is DEBMMNDLFFWKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O4S/c1-15-18(26)6-4-8-20(15)29-24(31)17-5-2-3-7-19(17)28-25(29)34-14-23(30)27-16-9-10-21-22(13-16)33-12-11-32-21/h2-10,13H,11-12,14H2,1H3,(H,27,30).

What are the key properties of 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 493.97 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 16532631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).