1-[2-[4-(6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine

C28H27NO2S — CID 10765621

IUPAC1-[2-[4-(6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine
SMILESc1ccc2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)c1c-2sc2ccccc12
InChIInChI=1S/C28H27NO2S/c1-6-16-29(17-7-1)18-19-30-21-14-12-20(13-15-21)27-26-23-9-3-5-11-25(23)32-28(26)22-8-2-4-10-24(22)31-27/h2-5,8-15,27H,1,6-7,16-19H2
InChIKeyLJHYLRJDWMLYMC-UHFFFAOYSA-N
MW441.60 g/mol
LogP6.91
Rot. Bonds5

About 1-[2-[4-(6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine

1-[2-[4-(6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine (PubChem CID 10765621) has the molecular formula C28H27NO2S and a molecular weight of 441.60 g/mol. Its IUPAC name is 1-[2-[4-(6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[4-(6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine
PubChem CID10765621
Molecular FormulaC28H27NO2S
Molecular Weight441.60 g/mol
Exact Mass441.18
IUPAC Name1-[2-[4-(6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine
SMILESc1ccc2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)c1c-2sc2ccccc12
InChIInChI=1S/C28H27NO2S/c1-6-16-29(17-7-1)18-19-30-21-14-12-20(13-15-21)27-26-23-9-3-5-11-25(23)32-28(26)22-8-2-4-10-24(22)31-27/h2-5,8-15,27H,1,6-7,16-19H2
InChIKeyLJHYLRJDWMLYMC-UHFFFAOYSA-N
XLogP6.91
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[6-[4-(2-piperidin-1-ylethoxy)phenyl]-9-(trifluoromethylsulfonyloxy)-6H-[1]benzothiolo[3,2-c]chromen-3-yl] trifluoromethanesulfonate
CID 15871363
1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine
CID 14751389
1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine
CID 1635
2-(2-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-5-ol
CID 53301526
(19R)-19-[4-(2-piperidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,12(17),13,15-heptaen-15-ol
CID 44596575
tert-butyl-dimethyl-[[19-[4-(2-piperidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12,14,16-heptaen-5-yl]oxy]silane
CID 69314333
bis[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone;oxalic acid
CID 157355885
[(5S)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate;[(5R)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate
CID 159100804
1-[2-[4-(3,4-dihydro-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine
CID 140665140
1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]ethyl]pyrrolidine
CID 10815576
N,N-dimethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine
CID 10673017
2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine
CID 10528448

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine?
The IUPAC name of 1-[2-[4-(6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine (CID 10765621) is 1-[2-[4-(6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine.
What is the SMILES notation for 1-[2-[4-(6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine?
The canonical SMILES for 1-[2-[4-(6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine is c1ccc2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)c1c-2sc2ccccc12.
What is the InChIKey of 1-[2-[4-(6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine?
The InChIKey is LJHYLRJDWMLYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO2S/c1-6-16-29(17-7-1)18-19-30-21-14-12-20(13-15-21)27-26-23-9-3-5-11-25(23)32-28(26)22-8-2-4-10-24(22)31-27/h2-5,8-15,27H,1,6-7,16-19H2.
What are the key properties of 1-[2-[4-(6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine?
1-[2-[4-(6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine has a molecular weight of 441.60 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine is sourced from PubChem (CID 10765621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).