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

C20H21N3O5S2 — CID 16510910

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

2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide (PubChem CID 16510910) has the molecular formula C20H21N3O5S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
• PubChem CID: 16510910
• Molecular Formula: C20H21N3O5S2
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.09
• IUPAC Name: 2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
• SMILES: CC1(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)CCS(=O)(=O)C1
• InChI: InChI=1S/C20H21N3O5S2/c1-20(8-10-30(26,27)13-20)22-17(24)12-29-19-21-16-7-3-2-6-15(16)18(25)23(19)11-14-5-4-9-28-14/h2-7,9H,8,10-13H2,1H3,(H,22,24)
• InChIKey: NDMSHPQZMFDFMO-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 111.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide (CID 16510910) is 2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide.

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

The canonical SMILES for 2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide is CC1(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)CCS(=O)(=O)C1.

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

The InChIKey is NDMSHPQZMFDFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S2/c1-20(8-10-30(26,27)13-20)22-17(24)12-29-19-21-16-7-3-2-6-15(16)18(25)23(19)11-14-5-4-9-28-14/h2-7,9H,8,10-13H2,1H3,(H,22,24).

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

2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 447.54 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 16510910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).