1-[2-ethoxy-6-[[2-(3-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]piperidine

C28H29NO3S — CID 67668757

IUPAC1-[2-ethoxy-6-[[2-(3-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]piperidine
SMILESCCOc1cccc(Oc2c(-c3cccc(OC)c3)sc3ccccc23)c1N1CCCCC1
InChIInChI=1S/C28H29NO3S/c1-3-31-23-14-10-15-24(26(23)29-17-7-4-8-18-29)32-27-22-13-5-6-16-25(22)33-28(27)20-11-9-12-21(19-20)30-2/h5-6,9-16,19H,3-4,7-8,17-18H2,1-2H3
InChIKeyOAMGUTCTSLHEMN-UHFFFAOYSA-N
MW459.61 g/mol
LogP7.76
Rot. Bonds7

About 1-[2-ethoxy-6-[[2-(3-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]piperidine

1-[2-ethoxy-6-[[2-(3-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]piperidine (PubChem CID 67668757) has the molecular formula C28H29NO3S and a molecular weight of 459.61 g/mol. Its IUPAC name is 1-[2-ethoxy-6-[[2-(3-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]piperidine.

Molecular Properties

Compound Name1-[2-ethoxy-6-[[2-(3-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]piperidine
PubChem CID67668757
Molecular FormulaC28H29NO3S
Molecular Weight459.61 g/mol
Exact Mass459.19
IUPAC Name1-[2-ethoxy-6-[[2-(3-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]piperidine
SMILESCCOc1cccc(Oc2c(-c3cccc(OC)c3)sc3ccccc23)c1N1CCCCC1
InChIInChI=1S/C28H29NO3S/c1-3-31-23-14-10-15-24(26(23)29-17-7-4-8-18-29)32-27-22-13-5-6-16-25(22)33-28(27)20-11-9-12-21(19-20)30-2/h5-6,9-16,19H,3-4,7-8,17-18H2,1-2H3
InChIKeyOAMGUTCTSLHEMN-UHFFFAOYSA-N
XLogP7.76
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-ethoxy-6-[[2-(3-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]piperidine?
The IUPAC name of 1-[2-ethoxy-6-[[2-(3-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]piperidine (CID 67668757) is 1-[2-ethoxy-6-[[2-(3-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]piperidine.
What is the SMILES notation for 1-[2-ethoxy-6-[[2-(3-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]piperidine?
The canonical SMILES for 1-[2-ethoxy-6-[[2-(3-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]piperidine is CCOc1cccc(Oc2c(-c3cccc(OC)c3)sc3ccccc23)c1N1CCCCC1.
What is the InChIKey of 1-[2-ethoxy-6-[[2-(3-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]piperidine?
The InChIKey is OAMGUTCTSLHEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3S/c1-3-31-23-14-10-15-24(26(23)29-17-7-4-8-18-29)32-27-22-13-5-6-16-25(22)33-28(27)20-11-9-12-21(19-20)30-2/h5-6,9-16,19H,3-4,7-8,17-18H2,1-2H3.
What are the key properties of 1-[2-ethoxy-6-[[2-(3-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]piperidine?
1-[2-ethoxy-6-[[2-(3-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]piperidine has a molecular weight of 459.61 g/mol, XLogP of 7.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethoxy-6-[[2-(3-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]piperidine is sourced from PubChem (CID 67668757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).