N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C27H23BrN4O3S — CID 5172121

About N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 5172121) has the molecular formula C27H23BrN4O3S and a molecular weight of 563.48 g/mol. Its IUPAC name is N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
• PubChem CID: 5172121
• Molecular Formula: C27H23BrN4O3S
• Molecular Weight: 563.48 g/mol
• Exact Mass: 562.07
• IUPAC Name: N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
• SMILES: CCOc1ccc(-n2c(SCC(=O)NN=CC(Br)=Cc3ccccc3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C27H23BrN4O3S/c1-2-35-22-14-12-21(13-15-22)32-26(34)23-10-6-7-11-24(23)30-27(32)36-18-25(33)31-29-17-20(28)16-19-8-4-3-5-9-19/h3-17H,2,18H2,1H3,(H,31,33)
• InChIKey: HRIMWVRRYZLZQT-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.48
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The IUPAC name of N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 5172121) is N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The canonical SMILES for N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CCOc1ccc(-n2c(SCC(=O)NN=CC(Br)=Cc3ccccc3)nc3ccccc3c2=O)cc1.

What is the InChIKey of N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The InChIKey is HRIMWVRRYZLZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrN4O3S/c1-2-35-22-14-12-21(13-15-22)32-26(34)23-10-6-7-11-24(23)30-27(32)36-18-25(33)31-29-17-20(28)16-19-8-4-3-5-9-19/h3-17H,2,18H2,1H3,(H,31,33).

What are the key properties of N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 563.48 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 5172121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).