5-[[3-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol

C27H26N2O4S — CID 72782759

About 5-[[3-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol

5-[[3-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol (PubChem CID 72782759) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is 5-[[3-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol.

Molecular Properties

• Compound Name: 5-[[3-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol
• PubChem CID: 72782759
• Molecular Formula: C27H26N2O4S
• Molecular Weight: 474.58 g/mol
• Exact Mass: 474.16
• IUPAC Name: 5-[[3-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol
• SMILES: COc1c(O)ccc2c1-c1ccc3c(c1C(=Cc1sccc1C(C)=NO)O2)C(C)=CC(C)(C)N3
• InChI: InChI=1S/C27H26N2O4S/c1-14-13-27(3,4)28-18-7-6-17-24(23(14)18)21(12-22-16(10-11-34-22)15(2)29-31)33-20-9-8-19(30)26(32-5)25(17)20/h6-13,28,30-31H,1-5H3
• InChIKey: KAAJYBMWABCTAG-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 83.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.58
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol?

The IUPAC name of 5-[[3-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol (CID 72782759) is 5-[[3-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol.

What is the SMILES notation for 5-[[3-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol?

The canonical SMILES for 5-[[3-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol is COc1c(O)ccc2c1-c1ccc3c(c1C(=Cc1sccc1C(C)=NO)O2)C(C)=CC(C)(C)N3.

What is the InChIKey of 5-[[3-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol?

The InChIKey is KAAJYBMWABCTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-14-13-27(3,4)28-18-7-6-17-24(23(14)18)21(12-22-16(10-11-34-22)15(2)29-31)33-20-9-8-19(30)26(32-5)25(17)20/h6-13,28,30-31H,1-5H3.

What are the key properties of 5-[[3-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol?

5-[[3-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol has a molecular weight of 474.58 g/mol, XLogP of 6.83, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol is sourced from PubChem (CID 72782759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).