1-[2-[4-[6-methoxy-2-(2-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine

C29H31NO3S — CID 44601954

IUPAC1-[2-[4-[6-methoxy-2-(2-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine
SMILESCOc1ccc2c(-c3ccc(OCCN4CCCCC4)cc3)c(-c3ccccc3OC)sc2c1
InChIInChI=1S/C29H31NO3S/c1-31-23-14-15-25-27(20-23)34-29(24-8-4-5-9-26(24)32-2)28(25)21-10-12-22(13-11-21)33-19-18-30-16-6-3-7-17-30/h4-5,8-15,20H,3,6-7,16-19H2,1-2H3
InChIKeyALLWYNNQMHUNLY-UHFFFAOYSA-N
MW473.64 g/mol
LogP7.12
Rot. Bonds8

About 1-[2-[4-[6-methoxy-2-(2-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine

1-[2-[4-[6-methoxy-2-(2-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine (PubChem CID 44601954) has the molecular formula C29H31NO3S and a molecular weight of 473.64 g/mol. Its IUPAC name is 1-[2-[4-[6-methoxy-2-(2-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[4-[6-methoxy-2-(2-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine
PubChem CID44601954
Molecular FormulaC29H31NO3S
Molecular Weight473.64 g/mol
Exact Mass473.20
IUPAC Name1-[2-[4-[6-methoxy-2-(2-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine
SMILESCOc1ccc2c(-c3ccc(OCCN4CCCCC4)cc3)c(-c3ccccc3OC)sc2c1
InChIInChI=1S/C29H31NO3S/c1-31-23-14-15-25-27(20-23)34-29(24-8-4-5-9-26(24)32-2)28(25)21-10-12-22(13-11-21)33-19-18-30-16-6-3-7-17-30/h4-5,8-15,20H,3,6-7,16-19H2,1-2H3
InChIKeyALLWYNNQMHUNLY-UHFFFAOYSA-N
XLogP7.12
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[6-methoxy-2-(2-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine?
The IUPAC name of 1-[2-[4-[6-methoxy-2-(2-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine (CID 44601954) is 1-[2-[4-[6-methoxy-2-(2-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine.
What is the SMILES notation for 1-[2-[4-[6-methoxy-2-(2-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine?
The canonical SMILES for 1-[2-[4-[6-methoxy-2-(2-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine is COc1ccc2c(-c3ccc(OCCN4CCCCC4)cc3)c(-c3ccccc3OC)sc2c1.
What is the InChIKey of 1-[2-[4-[6-methoxy-2-(2-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine?
The InChIKey is ALLWYNNQMHUNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO3S/c1-31-23-14-15-25-27(20-23)34-29(24-8-4-5-9-26(24)32-2)28(25)21-10-12-22(13-11-21)33-19-18-30-16-6-3-7-17-30/h4-5,8-15,20H,3,6-7,16-19H2,1-2H3.
What are the key properties of 1-[2-[4-[6-methoxy-2-(2-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine?
1-[2-[4-[6-methoxy-2-(2-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine has a molecular weight of 473.64 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[6-methoxy-2-(2-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine is sourced from PubChem (CID 44601954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).