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

C18H25NO4S — CID 24983488

IUPAC1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-methylpiperidine;oxalic acid
SMILESCC1CCN(C/C=C2\CCCc3sccc32)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H23NS.C2H2O4/c1-13-5-9-17(10-6-13)11-7-14-3-2-4-16-15(14)8-12-18-16;3-1(4)2(5)6/h7-8,12-13H,2-6,9-11H2,1H3;(H,3,4)(H,5,6)/b14-7+;
InChIKeyFZJRWPUSCYRRND-FJUODKGNSA-N
MW351.47 g/mol
LogP3.36
Rot. Bonds2

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

1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-methylpiperidine;oxalic acid (PubChem CID 24983488) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is 1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-methylpiperidine;oxalic acid.

Molecular Properties

Compound Name1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-methylpiperidine;oxalic acid
PubChem CID24983488
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-methylpiperidine;oxalic acid
SMILESCC1CCN(C/C=C2\CCCc3sccc32)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H23NS.C2H2O4/c1-13-5-9-17(10-6-13)11-7-14-3-2-4-16-15(14)8-12-18-16;3-1(4)2(5)6/h7-8,12-13H,2-6,9-11H2,1H3;(H,3,4)(H,5,6)/b14-7+;
InChIKeyFZJRWPUSCYRRND-FJUODKGNSA-N
XLogP3.36
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.36
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-[(2,2-dimethyl-1,3-dithiolan-4-yl)methyl]piperidine;oxalic acid
CID 156020008
N-benzyl-N-ethyl-1-[(3-methyl-2-thienyl)methyl]-4-piperidinecarboxamide oxalate
CID 2903459
Piperidine, 1-(3-(phenyl)-3-(phenylthio)propyl)-, oxalate
CID 3062944
Pyrrolidine, 1-(3-phenyl-3-(phenylthio)propyl)-, oxalate
CID 3062946
1-Propylamine, N,N-diethyl-3-phenyl-3-(phenylthio)-, oxalate
CID 3062948
3,3-Dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;oxalic acid
CID 57401131
N'-benzyl-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine;oxalic acid
CID 45109736
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
3-(1-Ethylpiperidin-4-yl)-1-benzothiophene-7-carbonitrile;oxalic acid
CID 9798981
3-(1-Ethylpiperidin-4-yl)-1-benzothiophene-6-carbonitrile;oxalic acid
CID 9928830
4-(1-Benzothiophen-7-yl)-5-methyl-1,2,3,6-tetrahydropyridine;oxalic acid
CID 17929525

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-methylpiperidine;oxalic acid?
The IUPAC name of 1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-methylpiperidine;oxalic acid (CID 24983488) is 1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-methylpiperidine;oxalic acid.
What is the SMILES notation for 1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-methylpiperidine;oxalic acid?
The canonical SMILES for 1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-methylpiperidine;oxalic acid is CC1CCN(C/C=C2\CCCc3sccc32)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-methylpiperidine;oxalic acid?
The InChIKey is FZJRWPUSCYRRND-FJUODKGNSA-N. The full InChI is InChI=1S/C16H23NS.C2H2O4/c1-13-5-9-17(10-6-13)11-7-14-3-2-4-16-15(14)8-12-18-16;3-1(4)2(5)6/h7-8,12-13H,2-6,9-11H2,1H3;(H,3,4)(H,5,6)/b14-7+;.
What are the key properties of 1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-methylpiperidine;oxalic acid?
1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-methylpiperidine;oxalic acid has a molecular weight of 351.47 g/mol, XLogP of 3.36, 2 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-methylpiperidine;oxalic acid is sourced from PubChem (CID 24983488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).