1-[2-[4-[[2-(4-methylsulfonylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine

C35H35NO5S2 — CID 69076496

IUPAC1-[2-[4-[[2-(4-methylsulfonylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine
SMILESCS(=O)(=O)c1ccc(-c2sc3cc(OCc4ccccc4)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C35H35NO5S2/c1-43(37,38)31-17-10-27(11-18-31)35-34(32-19-16-30(24-33(32)42-35)40-25-26-8-4-2-5-9-26)41-29-14-12-28(13-15-29)39-23-22-36-20-6-3-7-21-36/h2,4-5,8-19,24H,3,6-7,20-23,25H2,1H3
InChIKeyYMHXCBCDIKOWCP-UHFFFAOYSA-N
MW613.80 g/mol
LogP8.21
Rot. Bonds11

About 1-[2-[4-[[2-(4-methylsulfonylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine

1-[2-[4-[[2-(4-methylsulfonylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine (PubChem CID 69076496) has the molecular formula C35H35NO5S2 and a molecular weight of 613.80 g/mol. Its IUPAC name is 1-[2-[4-[[2-(4-methylsulfonylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[4-[[2-(4-methylsulfonylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine
PubChem CID69076496
Molecular FormulaC35H35NO5S2
Molecular Weight613.80 g/mol
Exact Mass613.20
IUPAC Name1-[2-[4-[[2-(4-methylsulfonylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine
SMILESCS(=O)(=O)c1ccc(-c2sc3cc(OCc4ccccc4)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C35H35NO5S2/c1-43(37,38)31-17-10-27(11-18-31)35-34(32-19-16-30(24-33(32)42-35)40-25-26-8-4-2-5-9-26)41-29-14-12-28(13-15-29)39-23-22-36-20-6-3-7-21-36/h2,4-5,8-19,24H,3,6-7,20-23,25H2,1H3
InChIKeyYMHXCBCDIKOWCP-UHFFFAOYSA-N
XLogP8.21
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.80
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-[4-[[2-(4-methylsulfonylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine with MolForge

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Related Compounds

1-[2-[4-[[6-phenylmethoxy-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine
CID 59751435
1-[2-[4-[(6-methoxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenoxy]ethyl]piperidine
CID 15429025
4-[6-methoxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253223
[4-[6-benzoyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenyl] benzoate;hydrochloride
CID 21253266
4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253271
[3-[4-(2-piperidin-1-ylethoxy)phenoxy]-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate
CID 87680236
4-[6-phenylsulfanyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]benzaldehyde
CID 143085048
ethyl 5-[4-[2-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoate
CID 153129540
[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 21191121
1-[2-[5-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]thiophen-3-yl]oxyethyl]piperidine
CID 70230871
1-[2-[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperidine;hydrochloride
CID 68514257
1-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]sulfanyloxyethyl]pyrrolidine
CID 21253265

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[2-(4-methylsulfonylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine?
The IUPAC name of 1-[2-[4-[[2-(4-methylsulfonylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine (CID 69076496) is 1-[2-[4-[[2-(4-methylsulfonylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine.
What is the SMILES notation for 1-[2-[4-[[2-(4-methylsulfonylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine?
The canonical SMILES for 1-[2-[4-[[2-(4-methylsulfonylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine is CS(=O)(=O)c1ccc(-c2sc3cc(OCc4ccccc4)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1.
What is the InChIKey of 1-[2-[4-[[2-(4-methylsulfonylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine?
The InChIKey is YMHXCBCDIKOWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35NO5S2/c1-43(37,38)31-17-10-27(11-18-31)35-34(32-19-16-30(24-33(32)42-35)40-25-26-8-4-2-5-9-26)41-29-14-12-28(13-15-29)39-23-22-36-20-6-3-7-21-36/h2,4-5,8-19,24H,3,6-7,20-23,25H2,1H3.
What are the key properties of 1-[2-[4-[[2-(4-methylsulfonylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine?
1-[2-[4-[[2-(4-methylsulfonylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine has a molecular weight of 613.80 g/mol, XLogP of 8.21, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[2-(4-methylsulfonylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine is sourced from PubChem (CID 69076496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).