2-(4-bromophenyl)-3-[4-[2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]ethoxy]phenoxy]-1-benzothiophen-6-ol

C30H33BrN2O5S — CID 135261867

IUPAC2-(4-bromophenyl)-3-[4-[2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]ethoxy]phenoxy]-1-benzothiophen-6-ol
SMILESCOC(CN1CCN(CCOc2ccc(Oc3c(-c4ccc(Br)cc4)sc4cc(O)ccc34)cc2)CC1)OC
InChIInChI=1S/C30H33BrN2O5S/c1-35-28(36-2)20-33-15-13-32(14-16-33)17-18-37-24-8-10-25(11-9-24)38-29-26-12-7-23(34)19-27(26)39-30(29)21-3-5-22(31)6-4-21/h3-12,19,28,34H,13-18,20H2,1-2H3
InChIKeyPGMMSAOVURREAQ-UHFFFAOYSA-N
MW613.57 g/mol
LogP6.44
Rot. Bonds11

About 2-(4-bromophenyl)-3-[4-[2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]ethoxy]phenoxy]-1-benzothiophen-6-ol

2-(4-bromophenyl)-3-[4-[2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]ethoxy]phenoxy]-1-benzothiophen-6-ol (PubChem CID 135261867) has the molecular formula C30H33BrN2O5S and a molecular weight of 613.57 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-[4-[2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]ethoxy]phenoxy]-1-benzothiophen-6-ol.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-[4-[2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]ethoxy]phenoxy]-1-benzothiophen-6-ol
PubChem CID135261867
Molecular FormulaC30H33BrN2O5S
Molecular Weight613.57 g/mol
Exact Mass612.13
IUPAC Name2-(4-bromophenyl)-3-[4-[2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]ethoxy]phenoxy]-1-benzothiophen-6-ol
SMILESCOC(CN1CCN(CCOc2ccc(Oc3c(-c4ccc(Br)cc4)sc4cc(O)ccc34)cc2)CC1)OC
InChIInChI=1S/C30H33BrN2O5S/c1-35-28(36-2)20-33-15-13-32(14-16-33)17-18-37-24-8-10-25(11-9-24)38-29-26-12-7-23(34)19-27(26)39-30(29)21-3-5-22(31)6-4-21/h3-12,19,28,34H,13-18,20H2,1-2H3
InChIKeyPGMMSAOVURREAQ-UHFFFAOYSA-N
XLogP6.44
TPSA63.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.57
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]phenoxy]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol
CID 56961799
4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253271
4-[6-methoxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253223
4-[4-[5-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]pentyl]piperazin-1-yl]phthalaldehyde
CID 142408010
tert-butyl 4-[2-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazine-1-carboxylate
CID 140899173
2-[4-[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]piperazin-1-yl]acetic acid
CID 135278339
5-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 140899090
4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-N-(2-methylpropyl)benzamide;hydrochloride
CID 131738497
3-[4-[(E)-1-[2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]prop-1-enyl]-2,5-dimethyl-6-methylidenepyrimidin-1-yl]piperidine-2,6-dione
CID 142409601
4-[6-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 159017184
3-[7-[2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146526469
1-[2-[4-[(6-methoxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenoxy]ethyl]piperidine
CID 15429025

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-[4-[2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]ethoxy]phenoxy]-1-benzothiophen-6-ol?
The IUPAC name of 2-(4-bromophenyl)-3-[4-[2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]ethoxy]phenoxy]-1-benzothiophen-6-ol (CID 135261867) is 2-(4-bromophenyl)-3-[4-[2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]ethoxy]phenoxy]-1-benzothiophen-6-ol.
What is the SMILES notation for 2-(4-bromophenyl)-3-[4-[2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]ethoxy]phenoxy]-1-benzothiophen-6-ol?
The canonical SMILES for 2-(4-bromophenyl)-3-[4-[2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]ethoxy]phenoxy]-1-benzothiophen-6-ol is COC(CN1CCN(CCOc2ccc(Oc3c(-c4ccc(Br)cc4)sc4cc(O)ccc34)cc2)CC1)OC.
What is the InChIKey of 2-(4-bromophenyl)-3-[4-[2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]ethoxy]phenoxy]-1-benzothiophen-6-ol?
The InChIKey is PGMMSAOVURREAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN2O5S/c1-35-28(36-2)20-33-15-13-32(14-16-33)17-18-37-24-8-10-25(11-9-24)38-29-26-12-7-23(34)19-27(26)39-30(29)21-3-5-22(31)6-4-21/h3-12,19,28,34H,13-18,20H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-3-[4-[2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]ethoxy]phenoxy]-1-benzothiophen-6-ol?
2-(4-bromophenyl)-3-[4-[2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]ethoxy]phenoxy]-1-benzothiophen-6-ol has a molecular weight of 613.57 g/mol, XLogP of 6.44, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-[4-[2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]ethoxy]phenoxy]-1-benzothiophen-6-ol is sourced from PubChem (CID 135261867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).