ethyl 2-(2-cyclopropyl-2-oxoethyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H24F2N4O3S — CID 167578611

About ethyl 2-(2-cyclopropyl-2-oxoethyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-(2-cyclopropyl-2-oxoethyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 167578611) has the molecular formula C22H24F2N4O3S and a molecular weight of 462.52 g/mol. Its IUPAC name is ethyl 2-(2-cyclopropyl-2-oxoethyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-(2-cyclopropyl-2-oxoethyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 167578611
• Molecular Formula: C22H24F2N4O3S
• Molecular Weight: 462.52 g/mol
• Exact Mass: 462.15
• IUPAC Name: ethyl 2-(2-cyclopropyl-2-oxoethyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(CC(=O)C2CC2)sc2c1CC(N=C=Nc1cc(C(F)F)nn1C)CC2
• InChI: InChI=1S/C22H24F2N4O3S/c1-3-31-22(30)20-14-8-13(25-11-26-19-9-15(21(23)24)27-28(19)2)6-7-17(14)32-18(20)10-16(29)12-4-5-12/h9,12-13,21H,3-8,10H2,1-2H3
• InChIKey: GWDLBSKFYNBSOK-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 85.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.52
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyclopropyl-2-oxoethyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-(2-cyclopropyl-2-oxoethyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 167578611) is ethyl 2-(2-cyclopropyl-2-oxoethyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-(2-cyclopropyl-2-oxoethyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-(2-cyclopropyl-2-oxoethyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(CC(=O)C2CC2)sc2c1CC(N=C=Nc1cc(C(F)F)nn1C)CC2.

What is the InChIKey of ethyl 2-(2-cyclopropyl-2-oxoethyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is GWDLBSKFYNBSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O3S/c1-3-31-22(30)20-14-8-13(25-11-26-19-9-15(21(23)24)27-28(19)2)6-7-17(14)32-18(20)10-16(29)12-4-5-12/h9,12-13,21H,3-8,10H2,1-2H3.

What are the key properties of ethyl 2-(2-cyclopropyl-2-oxoethyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-(2-cyclopropyl-2-oxoethyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 462.52 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(2-cyclopropyl-2-oxoethyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 167578611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).