5-[2-[4-[[2-(4-fluoro-2-methylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl]-1-propyltetrazole

C28H25FN4O2S — CID 123508172

IUPAC5-[2-[4-[[2-(4-fluoro-2-methylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl]-1-propyltetrazole
SMILESCCCn1nnnc1C=Cc1ccc(Oc2c(-c3ccc(F)cc3C)sc3cc(OC)ccc23)cc1
InChIInChI=1S/C28H25FN4O2S/c1-4-15-33-26(30-31-32-33)14-7-19-5-9-21(10-6-19)35-27-24-13-11-22(34-3)17-25(24)36-28(27)23-12-8-20(29)16-18(23)2/h5-14,16-17H,4,15H2,1-3H3
InChIKeyWWOKASOOXIGYAI-UHFFFAOYSA-N
MW500.60 g/mol
LogP7.38
Rot. Bonds8

About 5-[2-[4-[[2-(4-fluoro-2-methylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl]-1-propyltetrazole

5-[2-[4-[[2-(4-fluoro-2-methylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl]-1-propyltetrazole (PubChem CID 123508172) has the molecular formula C28H25FN4O2S and a molecular weight of 500.60 g/mol. Its IUPAC name is 5-[2-[4-[[2-(4-fluoro-2-methylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl]-1-propyltetrazole.

Molecular Properties

Compound Name5-[2-[4-[[2-(4-fluoro-2-methylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl]-1-propyltetrazole
PubChem CID123508172
Molecular FormulaC28H25FN4O2S
Molecular Weight500.60 g/mol
Exact Mass500.17
IUPAC Name5-[2-[4-[[2-(4-fluoro-2-methylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl]-1-propyltetrazole
SMILESCCCn1nnnc1C=Cc1ccc(Oc2c(-c3ccc(F)cc3C)sc3cc(OC)ccc23)cc1
InChIInChI=1S/C28H25FN4O2S/c1-4-15-33-26(30-31-32-33)14-7-19-5-9-21(10-6-19)35-27-24-13-11-22(34-3)17-25(24)36-28(27)23-12-8-20(29)16-18(23)2/h5-14,16-17H,4,15H2,1-3H3
InChIKeyWWOKASOOXIGYAI-UHFFFAOYSA-N
XLogP7.38
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-fluoro-2-methylphenyl)-3-[4-[2-(1-methyltetrazol-5-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol
CID 123466634
2-(4-fluoro-2-methylphenyl)-3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol
CID 86730686
(E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal
CID 129228239
ethanimidoyl (E)-3-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enimidate
CID 134288119
[4-[[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl] hypoiodite
CID 142407796
(E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129224118
3-[4-[(E)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(4-fluoro-2-methylphenyl)-1-benzothiophen-6-ol;2-(4-hydroxyphenyl)-3-[4-[(E)-2-(3-propylimidazol-4-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol;3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol
CID 157110779
3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]-1-(3-fluoropropyl)azetidine;formaldehyde;2,2,2-trifluoroacetaldehyde
CID 170960091
(E)-3-[4-[[6-hydroxy-2-(4-methoxy-2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 118574954
(2-chloro-4-fluorophenyl)-[6-methoxy-3-[4-[(E)-prop-1-enyl]phenoxy]-1-benzothiophen-2-yl]methanone
CID 129221183
4-fluoro-2-(1-propyltetrazol-5-yl)aniline
CID 61376378
6-methoxy-2-[2-(methoxymethyl)phenyl]-3-phenoxy-1-benzothiophene
CID 141409047

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[2-(4-fluoro-2-methylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl]-1-propyltetrazole?
The IUPAC name of 5-[2-[4-[[2-(4-fluoro-2-methylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl]-1-propyltetrazole (CID 123508172) is 5-[2-[4-[[2-(4-fluoro-2-methylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl]-1-propyltetrazole.
What is the SMILES notation for 5-[2-[4-[[2-(4-fluoro-2-methylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl]-1-propyltetrazole?
The canonical SMILES for 5-[2-[4-[[2-(4-fluoro-2-methylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl]-1-propyltetrazole is CCCn1nnnc1C=Cc1ccc(Oc2c(-c3ccc(F)cc3C)sc3cc(OC)ccc23)cc1.
What is the InChIKey of 5-[2-[4-[[2-(4-fluoro-2-methylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl]-1-propyltetrazole?
The InChIKey is WWOKASOOXIGYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O2S/c1-4-15-33-26(30-31-32-33)14-7-19-5-9-21(10-6-19)35-27-24-13-11-22(34-3)17-25(24)36-28(27)23-12-8-20(29)16-18(23)2/h5-14,16-17H,4,15H2,1-3H3.
What are the key properties of 5-[2-[4-[[2-(4-fluoro-2-methylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl]-1-propyltetrazole?
5-[2-[4-[[2-(4-fluoro-2-methylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl]-1-propyltetrazole has a molecular weight of 500.60 g/mol, XLogP of 7.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[2-(4-fluoro-2-methylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl]-1-propyltetrazole is sourced from PubChem (CID 123508172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).