N-[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide

C28H29N5O6S2 — CID 165416988

About N-[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide

N-[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide (PubChem CID 165416988) has the molecular formula C28H29N5O6S2 and a molecular weight of 595.70 g/mol. Its IUPAC name is N-[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide
• PubChem CID: 165416988
• Molecular Formula: C28H29N5O6S2
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.16
• IUPAC Name: N-[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide
• SMILES: COc1ccc(OC)c(/C(C)=N/NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccc(S(N)(=O)=O)cc2)c1
• InChI: InChI=1S/C28H29N5O6S2/c1-18(23-16-20(38-2)10-13-25(23)39-3)31-32-26(34)17-40-28-30-24-7-5-4-6-22(24)27(35)33(28)15-14-19-8-11-21(12-9-19)41(29,36)37/h4-13,16H,14-15,17H2,1-3H3,(H,32,34)(H2,29,36,37)/b31-18+
• InChIKey: WDNKOVDIHNMTGD-FDAWAROLSA-N
• XLogP: 2.94
• TPSA: 154.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide?

The IUPAC name of N-[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide (CID 165416988) is N-[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide?

The canonical SMILES for N-[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide is COc1ccc(OC)c(/C(C)=N/NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccc(S(N)(=O)=O)cc2)c1.

What is the InChIKey of N-[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide?

The InChIKey is WDNKOVDIHNMTGD-FDAWAROLSA-N. The full InChI is InChI=1S/C28H29N5O6S2/c1-18(23-16-20(38-2)10-13-25(23)39-3)31-32-26(34)17-40-28-30-24-7-5-4-6-22(24)27(35)33(28)15-14-19-8-11-21(12-9-19)41(29,36)37/h4-13,16H,14-15,17H2,1-3H3,(H,32,34)(H2,29,36,37)/b31-18+.

What are the key properties of N-[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide?

N-[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide has a molecular weight of 595.70 g/mol, XLogP of 2.94, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 165416988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).