1-[2-[4-[5-methoxy-2-(3-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine

C29H31NO3S — CID 44601949

IUPAC1-[2-[4-[5-methoxy-2-(3-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine
SMILESCOc1cccc(-c2sc3ccc(OC)cc3c2-c2ccc(OCCN3CCCCC3)cc2)c1
InChIInChI=1S/C29H31NO3S/c1-31-24-8-6-7-22(19-24)29-28(26-20-25(32-2)13-14-27(26)34-29)21-9-11-23(12-10-21)33-18-17-30-15-4-3-5-16-30/h6-14,19-20H,3-5,15-18H2,1-2H3
InChIKeyZSGIHZIRRPTPTD-UHFFFAOYSA-N
MW473.64 g/mol
LogP7.12
Rot. Bonds8

About 1-[2-[4-[5-methoxy-2-(3-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine

1-[2-[4-[5-methoxy-2-(3-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine (PubChem CID 44601949) has the molecular formula C29H31NO3S and a molecular weight of 473.64 g/mol. Its IUPAC name is 1-[2-[4-[5-methoxy-2-(3-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[4-[5-methoxy-2-(3-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine
PubChem CID44601949
Molecular FormulaC29H31NO3S
Molecular Weight473.64 g/mol
Exact Mass473.20
IUPAC Name1-[2-[4-[5-methoxy-2-(3-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine
SMILESCOc1cccc(-c2sc3ccc(OC)cc3c2-c2ccc(OCCN3CCCCC3)cc2)c1
InChIInChI=1S/C29H31NO3S/c1-31-24-8-6-7-22(19-24)29-28(26-20-25(32-2)13-14-27(26)34-29)21-9-11-23(12-10-21)33-18-17-30-15-4-3-5-16-30/h6-14,19-20H,3-5,15-18H2,1-2H3
InChIKeyZSGIHZIRRPTPTD-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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Related Compounds

Arzoxifene
CID 179337
2-(4-Hydroxyphenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]phenoxy}-1-benzothiophen-6-ol
CID 9935633
3-[4-(2-Pyrrolidin-1-yl-ethoxy)-benzyl]-2-4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-benzo[b]thiophene
CID 1635
2-Phenyl-3-{4-[2-(piperidin-1-yl)ethoxy]phenoxy}-1-benzothiophen-6-ol
CID 15429026
2-(4-Fluorophenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]phenoxy}-1-benzothiophen-6-ol
CID 23648275
2-(4-Hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol;hydrochloride
CID 9935632
2-(4-Hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol;hydrochloride
CID 10117566
11-[4-(2-Piperidin-1-ylethoxy)phenyl]-6,11-dihydronaphtho[2,3-b][1]benzothiole-3,9-diol
CID 10254189
2-(4-Isopropylphenyl)-3-(4-(2-(piperidin-1-yl)ethoxy)phenoxy)benzo[b]thiophen-6-ol
CID 44427404
4-[2-[4-[2-(3-Methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]morpholine
CID 44202270
2-(4-Hydroxycyclohexyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol
CID 10004700
2-(4-Hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanyl-1-benzothiophen-6-ol;hydrochloride
CID 45259690

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[5-methoxy-2-(3-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine?
The IUPAC name of 1-[2-[4-[5-methoxy-2-(3-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine (CID 44601949) is 1-[2-[4-[5-methoxy-2-(3-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine.
What is the SMILES notation for 1-[2-[4-[5-methoxy-2-(3-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine?
The canonical SMILES for 1-[2-[4-[5-methoxy-2-(3-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine is COc1cccc(-c2sc3ccc(OC)cc3c2-c2ccc(OCCN3CCCCC3)cc2)c1.
What is the InChIKey of 1-[2-[4-[5-methoxy-2-(3-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine?
The InChIKey is ZSGIHZIRRPTPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO3S/c1-31-24-8-6-7-22(19-24)29-28(26-20-25(32-2)13-14-27(26)34-29)21-9-11-23(12-10-21)33-18-17-30-15-4-3-5-16-30/h6-14,19-20H,3-5,15-18H2,1-2H3.
What are the key properties of 1-[2-[4-[5-methoxy-2-(3-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine?
1-[2-[4-[5-methoxy-2-(3-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-[5-methoxy-2-(3-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine is sourced from PubChem (CID 44601949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).