3-acetyl-1-cyclopropyl-7-[(5Z)-5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxyquinolin-4-one

C25H26N2O4S — CID 59889068

About 3-acetyl-1-cyclopropyl-7-[(5Z)-5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxyquinolin-4-one

3-acetyl-1-cyclopropyl-7-[(5Z)-5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxyquinolin-4-one (PubChem CID 59889068) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is 3-acetyl-1-cyclopropyl-7-[(5Z)-5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxyquinolin-4-one.

Molecular Properties

• Compound Name: 3-acetyl-1-cyclopropyl-7-[(5Z)-5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxyquinolin-4-one
• PubChem CID: 59889068
• Molecular Formula: C25H26N2O4S
• Molecular Weight: 450.56 g/mol
• Exact Mass: 450.16
• IUPAC Name: 3-acetyl-1-cyclopropyl-7-[(5Z)-5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxyquinolin-4-one
• SMILES: CCO/N=C1/CCc2sc(-c3ccc4c(=O)c(C(C)=O)cn(C5CC5)c4c3OC)cc2C1
• InChI: InChI=1S/C25H26N2O4S/c1-4-31-26-16-5-10-21-15(11-16)12-22(32-21)18-8-9-19-23(25(18)30-3)27(17-6-7-17)13-20(14(2)28)24(19)29/h8-9,12-13,17H,4-7,10-11H2,1-3H3/b26-16-
• InChIKey: GWHBGBKVRICNEM-QQXSKIMKSA-N
• XLogP: 5.16
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.56
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
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 3-acetyl-1-cyclopropyl-7-[(5Z)-5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxyquinolin-4-one?

The IUPAC name of 3-acetyl-1-cyclopropyl-7-[(5Z)-5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxyquinolin-4-one (CID 59889068) is 3-acetyl-1-cyclopropyl-7-[(5Z)-5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxyquinolin-4-one.

What is the SMILES notation for 3-acetyl-1-cyclopropyl-7-[(5Z)-5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxyquinolin-4-one?

The canonical SMILES for 3-acetyl-1-cyclopropyl-7-[(5Z)-5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxyquinolin-4-one is CCO/N=C1/CCc2sc(-c3ccc4c(=O)c(C(C)=O)cn(C5CC5)c4c3OC)cc2C1.

What is the InChIKey of 3-acetyl-1-cyclopropyl-7-[(5Z)-5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxyquinolin-4-one?

The InChIKey is GWHBGBKVRICNEM-QQXSKIMKSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-4-31-26-16-5-10-21-15(11-16)12-22(32-21)18-8-9-19-23(25(18)30-3)27(17-6-7-17)13-20(14(2)28)24(19)29/h8-9,12-13,17H,4-7,10-11H2,1-3H3/b26-16-.

What are the key properties of 3-acetyl-1-cyclopropyl-7-[(5Z)-5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxyquinolin-4-one?

3-acetyl-1-cyclopropyl-7-[(5Z)-5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxyquinolin-4-one has a molecular weight of 450.56 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-1-cyclopropyl-7-[(5Z)-5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxyquinolin-4-one is sourced from PubChem (CID 59889068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).