4-[2-(3-methoxyphenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]-1-methylpiperidine

C23H27NOS — CID 11595745

IUPAC4-[2-(3-methoxyphenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]-1-methylpiperidine
SMILESCOc1cccc(C2(C)Sc3ccc(C)cc3C2=C2CCN(C)CC2)c1
InChIInChI=1S/C23H27NOS/c1-16-8-9-21-20(14-16)22(17-10-12-24(3)13-11-17)23(2,26-21)18-6-5-7-19(15-18)25-4/h5-9,14-15H,10-13H2,1-4H3
InChIKeyZZEPPLAHAUCLCW-UHFFFAOYSA-N
MW365.54 g/mol
LogP5.50
Rot. Bonds2

About 4-[2-(3-methoxyphenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]-1-methylpiperidine

4-[2-(3-methoxyphenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]-1-methylpiperidine (PubChem CID 11595745) has the molecular formula C23H27NOS and a molecular weight of 365.54 g/mol. Its IUPAC name is 4-[2-(3-methoxyphenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]-1-methylpiperidine.

Molecular Properties

Compound Name4-[2-(3-methoxyphenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]-1-methylpiperidine
PubChem CID11595745
Molecular FormulaC23H27NOS
Molecular Weight365.54 g/mol
Exact Mass365.18
IUPAC Name4-[2-(3-methoxyphenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]-1-methylpiperidine
SMILESCOc1cccc(C2(C)Sc3ccc(C)cc3C2=C2CCN(C)CC2)c1
InChIInChI=1S/C23H27NOS/c1-16-8-9-21-20(14-16)22(17-10-12-24(3)13-11-17)23(2,26-21)18-6-5-7-19(15-18)25-4/h5-9,14-15H,10-13H2,1-4H3
InChIKeyZZEPPLAHAUCLCW-UHFFFAOYSA-N
XLogP5.50
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.54
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxyphenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]-1-methylpiperidine?
The IUPAC name of 4-[2-(3-methoxyphenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]-1-methylpiperidine (CID 11595745) is 4-[2-(3-methoxyphenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]-1-methylpiperidine.
What is the SMILES notation for 4-[2-(3-methoxyphenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]-1-methylpiperidine?
The canonical SMILES for 4-[2-(3-methoxyphenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]-1-methylpiperidine is COc1cccc(C2(C)Sc3ccc(C)cc3C2=C2CCN(C)CC2)c1.
What is the InChIKey of 4-[2-(3-methoxyphenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]-1-methylpiperidine?
The InChIKey is ZZEPPLAHAUCLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NOS/c1-16-8-9-21-20(14-16)22(17-10-12-24(3)13-11-17)23(2,26-21)18-6-5-7-19(15-18)25-4/h5-9,14-15H,10-13H2,1-4H3.
What are the key properties of 4-[2-(3-methoxyphenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]-1-methylpiperidine?
4-[2-(3-methoxyphenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]-1-methylpiperidine has a molecular weight of 365.54 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methoxyphenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]-1-methylpiperidine is sourced from PubChem (CID 11595745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).