1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-phenylpiperidine;oxalic acid

C23H27NO4S — CID 24983487

IUPAC1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-phenylpiperidine;oxalic acid
SMILESC(\CN1CCC(c2ccccc2)CC1)=C1\CCCc2sccc21.O=C(O)C(=O)O
InChIInChI=1S/C21H25NS.C2H2O4/c1-2-5-17(6-3-1)18-9-13-22(14-10-18)15-11-19-7-4-8-21-20(19)12-16-23-21;3-1(4)2(5)6/h1-3,5-6,11-12,16,18H,4,7-10,13-15H2;(H,3,4)(H,5,6)/b19-11+;
InChIKeyKCEMHFXEJAYWQC-YLFUTEQJSA-N
MW413.54 g/mol
LogP4.50
Rot. Bonds3

About 1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-phenylpiperidine;oxalic acid

1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-phenylpiperidine;oxalic acid (PubChem CID 24983487) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is 1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-phenylpiperidine;oxalic acid.

Molecular Properties

Compound Name1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-phenylpiperidine;oxalic acid
PubChem CID24983487
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Name1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-phenylpiperidine;oxalic acid
SMILESC(\CN1CCC(c2ccccc2)CC1)=C1\CCCc2sccc21.O=C(O)C(=O)O
InChIInChI=1S/C21H25NS.C2H2O4/c1-2-5-17(6-3-1)18-9-13-22(14-10-18)15-11-19-7-4-8-21-20(19)12-16-23-21;3-1(4)2(5)6/h1-3,5-6,11-12,16,18H,4,7-10,13-15H2;(H,3,4)(H,5,6)/b19-11+;
InChIKeyKCEMHFXEJAYWQC-YLFUTEQJSA-N
XLogP4.50
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-1-[[(2S,4S)-2-methyl-2-phenyl-1,3-dithiolan-4-yl]methyl]piperidine;oxalic acid
CID 156013628
4-benzyl-1-[[(2S,4R)-2-methyl-2-phenyl-1,3-dithiolan-4-yl]methyl]piperidine;oxalic acid
CID 156018373
Piperidine, 1-(3-(phenyl)-3-(phenylthio)propyl)-, oxalate
CID 3062944
Pyrrolidine, 1-(3-phenyl-3-(phenylthio)propyl)-, oxalate
CID 3062946
3,3-Dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;oxalic acid
CID 57401131
Oxalic acid;1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine
CID 68917803
4-[3,5-Bis(trifluoromethyl)phenyl]-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid
CID 87621933
4-Benzyl-1-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid
CID 154887526
N,N-dimethyl-4-(9H-thioxanthen-9-yl)butan-1-amine;oxalic acid
CID 254220
3-(1-Ethylpiperidin-4-yl)-1-benzothiophene-7-carbonitrile;oxalic acid
CID 9798981
4-(6-Fluoro-1-benzothiophen-7-yl)-3-methylpiperidine;oxalic acid
CID 9862723
3-(1-Ethylpiperidin-4-yl)-1-benzothiophene-6-carbonitrile;oxalic acid
CID 9928830

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-phenylpiperidine;oxalic acid?
The IUPAC name of 1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-phenylpiperidine;oxalic acid (CID 24983487) is 1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-phenylpiperidine;oxalic acid.
What is the SMILES notation for 1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-phenylpiperidine;oxalic acid?
The canonical SMILES for 1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-phenylpiperidine;oxalic acid is C(\CN1CCC(c2ccccc2)CC1)=C1\CCCc2sccc21.O=C(O)C(=O)O.
What is the InChIKey of 1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-phenylpiperidine;oxalic acid?
The InChIKey is KCEMHFXEJAYWQC-YLFUTEQJSA-N. The full InChI is InChI=1S/C21H25NS.C2H2O4/c1-2-5-17(6-3-1)18-9-13-22(14-10-18)15-11-19-7-4-8-21-20(19)12-16-23-21;3-1(4)2(5)6/h1-3,5-6,11-12,16,18H,4,7-10,13-15H2;(H,3,4)(H,5,6)/b19-11+;.
What are the key properties of 1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-phenylpiperidine;oxalic acid?
1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-phenylpiperidine;oxalic acid has a molecular weight of 413.54 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-phenylpiperidine;oxalic acid is sourced from PubChem (CID 24983487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).