2-[4-[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]piperazin-1-yl]acetic acid

C29H29BrN2O5S — CID 135278339

IUPAC2-[4-[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]piperazin-1-yl]acetic acid
SMILESCC(COc1ccc(Oc2c(-c3ccc(Br)cc3)sc3cc(O)ccc23)cc1)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C29H29BrN2O5S/c1-19(32-14-12-31(13-15-32)17-27(34)35)18-36-23-7-9-24(10-8-23)37-28-25-11-6-22(33)16-26(25)38-29(28)20-2-4-21(30)5-3-20/h2-11,16,19,33H,12-15,17-18H2,1H3,(H,34,35)
InChIKeyFYRFYVBBABSDJK-UHFFFAOYSA-N
MW597.53 g/mol
LogP6.30
Rot. Bonds9

About 2-[4-[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]piperazin-1-yl]acetic acid

2-[4-[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]piperazin-1-yl]acetic acid (PubChem CID 135278339) has the molecular formula C29H29BrN2O5S and a molecular weight of 597.53 g/mol. Its IUPAC name is 2-[4-[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]piperazin-1-yl]acetic acid
PubChem CID135278339
Molecular FormulaC29H29BrN2O5S
Molecular Weight597.53 g/mol
Exact Mass596.10
IUPAC Name2-[4-[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]piperazin-1-yl]acetic acid
SMILESCC(COc1ccc(Oc2c(-c3ccc(Br)cc3)sc3cc(O)ccc23)cc1)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C29H29BrN2O5S/c1-19(32-14-12-31(13-15-32)17-27(34)35)18-36-23-7-9-24(10-8-23)37-28-25-11-6-22(33)16-26(25)38-29(28)20-2-4-21(30)5-3-20/h2-11,16,19,33H,12-15,17-18H2,1H3,(H,34,35)
InChIKeyFYRFYVBBABSDJK-UHFFFAOYSA-N
XLogP6.30
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.53
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]piperazin-1-yl]acetic acid?
The IUPAC name of 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) is 2-[4-[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]piperazin-1-yl]acetic acid is CC(COc1ccc(Oc2c(-c3ccc(Br)cc3)sc3cc(O)ccc23)cc1)N1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]piperazin-1-yl]acetic acid?
The InChIKey is FYRFYVBBABSDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN2O5S/c1-19(32-14-12-31(13-15-32)17-27(34)35)18-36-23-7-9-24(10-8-23)37-28-25-11-6-22(33)16-26(25)38-29(28)20-2-4-21(30)5-3-20/h2-11,16,19,33H,12-15,17-18H2,1H3,(H,34,35).
What are the key properties of 2-[4-[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]piperazin-1-yl]acetic acid?
2-[4-[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]piperazin-1-yl]acetic acid has a molecular weight of 597.53 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 135278339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).