N-(furan-2-ylmethylcarbamoyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

C20H18N6O4S — CID 2482878

About N-(furan-2-ylmethylcarbamoyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

N-(furan-2-ylmethylcarbamoyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 2482878) has the molecular formula C20H18N6O4S and a molecular weight of 438.47 g/mol. Its IUPAC name is N-(furan-2-ylmethylcarbamoyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethylcarbamoyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• PubChem CID: 2482878
• Molecular Formula: C20H18N6O4S
• Molecular Weight: 438.47 g/mol
• Exact Mass: 438.11
• IUPAC Name: N-(furan-2-ylmethylcarbamoyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• SMILES: C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC(=O)NCc3ccco3)nnc12
• InChI: InChI=1S/C20H18N6O4S/c1-2-9-25-17(28)14-7-3-4-8-15(14)26-19(25)23-24-20(26)31-12-16(27)22-18(29)21-11-13-6-5-10-30-13/h2-8,10H,1,9,11-12H2,(H2,21,22,27,29)
• InChIKey: QJADFWSJMRZADO-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 123.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.47
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethylcarbamoyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The IUPAC name of N-(furan-2-ylmethylcarbamoyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (CID 2482878) is N-(furan-2-ylmethylcarbamoyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(furan-2-ylmethylcarbamoyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The canonical SMILES for N-(furan-2-ylmethylcarbamoyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC(=O)NCc3ccco3)nnc12.

What is the InChIKey of N-(furan-2-ylmethylcarbamoyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The InChIKey is QJADFWSJMRZADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O4S/c1-2-9-25-17(28)14-7-3-4-8-15(14)26-19(25)23-24-20(26)31-12-16(27)22-18(29)21-11-13-6-5-10-30-13/h2-8,10H,1,9,11-12H2,(H2,21,22,27,29).

What are the key properties of N-(furan-2-ylmethylcarbamoyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

N-(furan-2-ylmethylcarbamoyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide has a molecular weight of 438.47 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethylcarbamoyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 2482878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).