2-bromo-3-[4-(2-bromoethoxy)phenoxy]-1-benzothiophen-6-ol

C16H12Br2O3S — CID 168874090

IUPAC2-bromo-3-[4-(2-bromoethoxy)phenoxy]-1-benzothiophen-6-ol
SMILESOc1ccc2c(Oc3ccc(OCCBr)cc3)c(Br)sc2c1
InChIInChI=1S/C16H12Br2O3S/c17-7-8-20-11-2-4-12(5-3-11)21-15-13-6-1-10(19)9-14(13)22-16(15)18/h1-6,9,19H,7-8H2
InChIKeyGNQRQQQXJPLDRS-UHFFFAOYSA-N
MW444.14 g/mol
LogP5.94
Rot. Bonds5

About 2-bromo-3-[4-(2-bromoethoxy)phenoxy]-1-benzothiophen-6-ol

2-bromo-3-[4-(2-bromoethoxy)phenoxy]-1-benzothiophen-6-ol (PubChem CID 168874090) has the molecular formula C16H12Br2O3S and a molecular weight of 444.14 g/mol. Its IUPAC name is 2-bromo-3-[4-(2-bromoethoxy)phenoxy]-1-benzothiophen-6-ol.

Molecular Properties

Compound Name2-bromo-3-[4-(2-bromoethoxy)phenoxy]-1-benzothiophen-6-ol
PubChem CID168874090
Molecular FormulaC16H12Br2O3S
Molecular Weight444.14 g/mol
Exact Mass441.89
IUPAC Name2-bromo-3-[4-(2-bromoethoxy)phenoxy]-1-benzothiophen-6-ol
SMILESOc1ccc2c(Oc3ccc(OCCBr)cc3)c(Br)sc2c1
InChIInChI=1S/C16H12Br2O3S/c17-7-8-20-11-2-4-12(5-3-11)21-15-13-6-1-10(19)9-14(13)22-16(15)18/h1-6,9,19H,7-8H2
InChIKeyGNQRQQQXJPLDRS-UHFFFAOYSA-N
XLogP5.94
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.14
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(2-bromo-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]-2-methylprop-2-enoic acid
CID 134279874
(E)-3-[4-[(2-bromo-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[(2-bromo-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoate
CID 158614067
3-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]phenoxy]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol
CID 56961799
2-(4-bromophenyl)-3-[4-[2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]ethoxy]phenoxy]-1-benzothiophen-6-ol
CID 135261867
2-(4-hydroxyphenyl)-3-[4-(2-piperidin-2-ylethoxy)phenoxy]-1-benzothiophen-6-ol;hydrochloride
CID 70150776
[3-[4-[4-[3-(fluoromethyl)cyclobutyl]butoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
CID 163818638
[3-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone
CID 163813961
[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone
CID 175761519
tert-butyl 4-[2-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazine-1-carboxylate
CID 140899173
[3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
CID 137488572
4-[4-[5-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]pentyl]piperazin-1-yl]phthalaldehyde
CID 142408010
[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
CID 158334373

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[4-(2-bromoethoxy)phenoxy]-1-benzothiophen-6-ol?
The IUPAC name of 2-bromo-3-[4-(2-bromoethoxy)phenoxy]-1-benzothiophen-6-ol (CID 168874090) is 2-bromo-3-[4-(2-bromoethoxy)phenoxy]-1-benzothiophen-6-ol.
What is the SMILES notation for 2-bromo-3-[4-(2-bromoethoxy)phenoxy]-1-benzothiophen-6-ol?
The canonical SMILES for 2-bromo-3-[4-(2-bromoethoxy)phenoxy]-1-benzothiophen-6-ol is Oc1ccc2c(Oc3ccc(OCCBr)cc3)c(Br)sc2c1.
What is the InChIKey of 2-bromo-3-[4-(2-bromoethoxy)phenoxy]-1-benzothiophen-6-ol?
The InChIKey is GNQRQQQXJPLDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2O3S/c17-7-8-20-11-2-4-12(5-3-11)21-15-13-6-1-10(19)9-14(13)22-16(15)18/h1-6,9,19H,7-8H2.
What are the key properties of 2-bromo-3-[4-(2-bromoethoxy)phenoxy]-1-benzothiophen-6-ol?
2-bromo-3-[4-(2-bromoethoxy)phenoxy]-1-benzothiophen-6-ol has a molecular weight of 444.14 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[4-(2-bromoethoxy)phenoxy]-1-benzothiophen-6-ol is sourced from PubChem (CID 168874090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).