2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide

C22H23N3O6S2 — CID 3491073

About 2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide

2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 3491073) has the molecular formula C22H23N3O6S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
• PubChem CID: 3491073
• Molecular Formula: C22H23N3O6S2
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.10
• IUPAC Name: 2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
• SMILES: COc1ccc(-n2c(SCC(=O)NC3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1OC
• InChI: InChI=1S/C22H23N3O6S2/c1-30-18-8-7-15(11-19(18)31-2)25-21(27)16-5-3-4-6-17(16)24-22(25)32-12-20(26)23-14-9-10-33(28,29)13-14/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,23,26)
• InChIKey: NMVTXXYIQNGKQC-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 116.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?

The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide (CID 3491073) is 2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide.

What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?

The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide is COc1ccc(-n2c(SCC(=O)NC3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1OC.

What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?

The InChIKey is NMVTXXYIQNGKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S2/c1-30-18-8-7-15(11-19(18)31-2)25-21(27)16-5-3-4-6-17(16)24-22(25)32-12-20(26)23-14-9-10-33(28,29)13-14/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,23,26).

What are the key properties of 2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?

2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 489.58 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 3491073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).