N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C25H22N4O4S — CID 3647156

About N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 3647156) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
• PubChem CID: 3647156
• Molecular Formula: C25H22N4O4S
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.14
• IUPAC Name: N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
• SMILES: COc1ccc(-n2c(SCC(=O)NN=CC(C)=Cc3ccco3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C25H22N4O4S/c1-17(14-20-6-5-13-33-20)15-26-28-23(30)16-34-25-27-22-8-4-3-7-21(22)24(31)29(25)18-9-11-19(32-2)12-10-18/h3-15H,16H2,1-2H3,(H,28,30)
• InChIKey: WOTUUUCLVXGCQV-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 98.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The IUPAC name of N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 3647156) is N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The canonical SMILES for N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COc1ccc(-n2c(SCC(=O)NN=CC(C)=Cc3ccco3)nc3ccccc3c2=O)cc1.

What is the InChIKey of N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The InChIKey is WOTUUUCLVXGCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-17(14-20-6-5-13-33-20)15-26-28-23(30)16-34-25-27-22-8-4-3-7-21(22)24(31)29(25)18-9-11-19(32-2)12-10-18/h3-15H,16H2,1-2H3,(H,28,30).

What are the key properties of N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 474.54 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 3647156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).