2-ethyl-1'-[(2E)-2-[(2-methylsulfanylethylamino)methylidene]but-3-enyl]spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol

C22H34N2OS2 — CID 169139299

About 2-ethyl-1'-[(2E)-2-[(2-methylsulfanylethylamino)methylidene]but-3-enyl]spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol

2-ethyl-1'-[(2E)-2-[(2-methylsulfanylethylamino)methylidene]but-3-enyl]spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol (PubChem CID 169139299) has the molecular formula C22H34N2OS2 and a molecular weight of 406.66 g/mol. Its IUPAC name is 2-ethyl-1'-[(2E)-2-[(2-methylsulfanylethylamino)methylidene]but-3-enyl]spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol.

Molecular Properties

• Compound Name: 2-ethyl-1'-[(2E)-2-[(2-methylsulfanylethylamino)methylidene]but-3-enyl]spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol
• PubChem CID: 169139299
• Molecular Formula: C22H34N2OS2
• Molecular Weight: 406.66 g/mol
• Exact Mass: 406.21
• IUPAC Name: 2-ethyl-1'-[(2E)-2-[(2-methylsulfanylethylamino)methylidene]but-3-enyl]spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol
• SMILES: C=C/C(=C\NCCSC)CN1CCC2(CCC(O)c3cc(CC)sc32)CC1
• InChI: InChI=1S/C22H34N2OS2/c1-4-17(15-23-10-13-26-3)16-24-11-8-22(9-12-24)7-6-20(25)19-14-18(5-2)27-21(19)22/h4,14-15,20,23,25H,1,5-13,16H2,2-3H3/b17-15+
• InChIKey: KTDSLAYOFSBYDY-BMRADRMJSA-N
• XLogP: 4.49
• TPSA: 35.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.66
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1'-[(2E)-2-[(2-methylsulfanylethylamino)methylidene]but-3-enyl]spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol?

The IUPAC name of 2-ethyl-1'-[(2E)-2-[(2-methylsulfanylethylamino)methylidene]but-3-enyl]spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol (CID 169139299) is 2-ethyl-1'-[(2E)-2-[(2-methylsulfanylethylamino)methylidene]but-3-enyl]spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol.

What is the SMILES notation for 2-ethyl-1'-[(2E)-2-[(2-methylsulfanylethylamino)methylidene]but-3-enyl]spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol?

The canonical SMILES for 2-ethyl-1'-[(2E)-2-[(2-methylsulfanylethylamino)methylidene]but-3-enyl]spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol is C=C/C(=C\NCCSC)CN1CCC2(CCC(O)c3cc(CC)sc32)CC1.

What is the InChIKey of 2-ethyl-1'-[(2E)-2-[(2-methylsulfanylethylamino)methylidene]but-3-enyl]spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol?

The InChIKey is KTDSLAYOFSBYDY-BMRADRMJSA-N. The full InChI is InChI=1S/C22H34N2OS2/c1-4-17(15-23-10-13-26-3)16-24-11-8-22(9-12-24)7-6-20(25)19-14-18(5-2)27-21(19)22/h4,14-15,20,23,25H,1,5-13,16H2,2-3H3/b17-15+.

What are the key properties of 2-ethyl-1'-[(2E)-2-[(2-methylsulfanylethylamino)methylidene]but-3-enyl]spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol?

2-ethyl-1'-[(2E)-2-[(2-methylsulfanylethylamino)methylidene]but-3-enyl]spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol has a molecular weight of 406.66 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1'-[(2E)-2-[(2-methylsulfanylethylamino)methylidene]but-3-enyl]spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol is sourced from PubChem (CID 169139299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).