2-(4-fluoro-2-methylphenyl)-3-[4-[2-(1-methyltetrazol-5-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol

C25H19FN4O2S — CID 123466634

IUPAC2-(4-fluoro-2-methylphenyl)-3-[4-[2-(1-methyltetrazol-5-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol
SMILESCc1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(C=Cc2nnnn2C)cc1
InChIInChI=1S/C25H19FN4O2S/c1-15-13-17(26)6-10-20(15)25-24(21-11-7-18(31)14-22(21)33-25)32-19-8-3-16(4-9-19)5-12-23-27-28-29-30(23)2/h3-14,31H,1-2H3
InChIKeyLTSVTPQSOXNCGF-UHFFFAOYSA-N
MW458.52 g/mol
LogP6.21
Rot. Bonds5

About 2-(4-fluoro-2-methylphenyl)-3-[4-[2-(1-methyltetrazol-5-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol

2-(4-fluoro-2-methylphenyl)-3-[4-[2-(1-methyltetrazol-5-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol (PubChem CID 123466634) has the molecular formula C25H19FN4O2S and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenyl)-3-[4-[2-(1-methyltetrazol-5-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol.

Molecular Properties

Compound Name2-(4-fluoro-2-methylphenyl)-3-[4-[2-(1-methyltetrazol-5-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol
PubChem CID123466634
Molecular FormulaC25H19FN4O2S
Molecular Weight458.52 g/mol
Exact Mass458.12
IUPAC Name2-(4-fluoro-2-methylphenyl)-3-[4-[2-(1-methyltetrazol-5-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol
SMILESCc1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(C=Cc2nnnn2C)cc1
InChIInChI=1S/C25H19FN4O2S/c1-15-13-17(26)6-10-20(15)25-24(21-11-7-18(31)14-22(21)33-25)32-19-8-3-16(4-9-19)5-12-23-27-28-29-30(23)2/h3-14,31H,1-2H3
InChIKeyLTSVTPQSOXNCGF-UHFFFAOYSA-N
XLogP6.21
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-fluoro-2-methylphenyl)-3-[4-[2-(1-methyltetrazol-5-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
5-[2-[4-[[2-(4-fluoro-2-methylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl]-1-propyltetrazole
CID 123508172
ethanimidoyl (E)-3-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enimidate
CID 134288119
methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 78324256
(E)-3-[4-[[2-[2-(1,1-difluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-4-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]but-3-en-2-one;(E)-4-[4-[[6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]but-3-en-2-one
CID 158643200
(E)-3-[4-[[2-(3-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 78322698
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-[(E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol
CID 90372231
(E)-3-[4-[[6-hydroxy-2-(4-methoxy-2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 118574954
(E)-4-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]but-3-en-2-one
CID 90372224
(E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 77105904
2-morpholin-4-ylethyl 3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 123601671

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenyl)-3-[4-[2-(1-methyltetrazol-5-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol?
The IUPAC name of 2-(4-fluoro-2-methylphenyl)-3-[4-[2-(1-methyltetrazol-5-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol (CID 123466634) is 2-(4-fluoro-2-methylphenyl)-3-[4-[2-(1-methyltetrazol-5-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol.
What is the SMILES notation for 2-(4-fluoro-2-methylphenyl)-3-[4-[2-(1-methyltetrazol-5-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol?
The canonical SMILES for 2-(4-fluoro-2-methylphenyl)-3-[4-[2-(1-methyltetrazol-5-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol is Cc1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(C=Cc2nnnn2C)cc1.
What is the InChIKey of 2-(4-fluoro-2-methylphenyl)-3-[4-[2-(1-methyltetrazol-5-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol?
The InChIKey is LTSVTPQSOXNCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O2S/c1-15-13-17(26)6-10-20(15)25-24(21-11-7-18(31)14-22(21)33-25)32-19-8-3-16(4-9-19)5-12-23-27-28-29-30(23)2/h3-14,31H,1-2H3.
What are the key properties of 2-(4-fluoro-2-methylphenyl)-3-[4-[2-(1-methyltetrazol-5-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol?
2-(4-fluoro-2-methylphenyl)-3-[4-[2-(1-methyltetrazol-5-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol has a molecular weight of 458.52 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylphenyl)-3-[4-[2-(1-methyltetrazol-5-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol is sourced from PubChem (CID 123466634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).