ethyl (5S)-2-(3,3-difluorobutanoylamino)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H23F4N5O4S — CID 175359974

About ethyl (5S)-2-(3,3-difluorobutanoylamino)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (5S)-2-(3,3-difluorobutanoylamino)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 175359974) has the molecular formula C21H23F4N5O4S and a molecular weight of 517.51 g/mol. Its IUPAC name is ethyl (5S)-2-(3,3-difluorobutanoylamino)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-2-(3,3-difluorobutanoylamino)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 175359974
• Molecular Formula: C21H23F4N5O4S
• Molecular Weight: 517.51 g/mol
• Exact Mass: 517.14
• IUPAC Name: ethyl (5S)-2-(3,3-difluorobutanoylamino)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CC(C)(F)F)sc2c1C[C@@H](N=C=Nc1cc(OC(F)F)nn1C)CC2
• InChI: InChI=1S/C21H23F4N5O4S/c1-4-33-19(32)17-12-7-11(26-10-27-14-8-16(29-30(14)3)34-20(22)23)5-6-13(12)35-18(17)28-15(31)9-21(2,24)25/h8,11,20H,4-7,9H2,1-3H3,(H,28,31)/t11-/m0/s1
• InChIKey: ZNNHDCVRRRTQBK-NSHDSACASA-N
• XLogP: 4.61
• TPSA: 107.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-2-(3,3-difluorobutanoylamino)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 175359974) is ethyl (5S)-2-(3,3-difluorobutanoylamino)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl (5S)-2-(3,3-difluorobutanoylamino)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CC(C)(F)F)sc2c1C[C@@H](N=C=Nc1cc(OC(F)F)nn1C)CC2.

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

The InChIKey is ZNNHDCVRRRTQBK-NSHDSACASA-N. The full InChI is InChI=1S/C21H23F4N5O4S/c1-4-33-19(32)17-12-7-11(26-10-27-14-8-16(29-30(14)3)34-20(22)23)5-6-13(12)35-18(17)28-15(31)9-21(2,24)25/h8,11,20H,4-7,9H2,1-3H3,(H,28,31)/t11-/m0/s1.

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

ethyl (5S)-2-(3,3-difluorobutanoylamino)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 517.51 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-2-(3,3-difluorobutanoylamino)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 175359974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).