(E)-3-[4-[(2-bromo-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]-2-methylprop-2-enoic acid

C18H13BrO4S — CID 134279874

IUPAC(E)-3-[4-[(2-bromo-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(Oc2c(Br)sc3cc(O)ccc23)cc1)C(=O)O
InChIInChI=1S/C18H13BrO4S/c1-10(18(21)22)8-11-2-5-13(6-3-11)23-16-14-7-4-12(20)9-15(14)24-17(16)19/h2-9,20H,1H3,(H,21,22)/b10-8+
InChIKeyPMJWZMKTZBIUHG-CSKARUKUSA-N
MW405.27 g/mol
LogP5.65
Rot. Bonds4

About (E)-3-[4-[(2-bromo-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]-2-methylprop-2-enoic acid

(E)-3-[4-[(2-bromo-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]-2-methylprop-2-enoic acid (PubChem CID 134279874) has the molecular formula C18H13BrO4S and a molecular weight of 405.27 g/mol. Its IUPAC name is (E)-3-[4-[(2-bromo-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(2-bromo-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]-2-methylprop-2-enoic acid
PubChem CID134279874
Molecular FormulaC18H13BrO4S
Molecular Weight405.27 g/mol
Exact Mass403.97
IUPAC Name(E)-3-[4-[(2-bromo-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(Oc2c(Br)sc3cc(O)ccc23)cc1)C(=O)O
InChIInChI=1S/C18H13BrO4S/c1-10(18(21)22)8-11-2-5-13(6-3-11)23-16-14-7-4-12(20)9-15(14)24-17(16)19/h2-9,20H,1H3,(H,21,22)/b10-8+
InChIKeyPMJWZMKTZBIUHG-CSKARUKUSA-N
XLogP5.65
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.27
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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
2-bromo-3-[4-(2-bromoethoxy)phenoxy]-1-benzothiophen-6-ol
CID 168874090
(E)-3-[4-[7-hydroxy-3-(4-methoxybenzoyl)quinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid
CID 169092981
magnesium;hydride;3-(4-hydroxyphenyl)-2-methylprop-2-enoic acid
CID 173177679
(E)-3-[4-[[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 159909502
(E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205523
3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
methyl (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 129224171
(E)-3-[4-[[6-hydroxy-2-(3-methylimidazole-4-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129221170
(E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 77105904
(E)-4-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]but-3-en-2-one
CID 90372224
(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-hydroxyphenoxy)-1-benzothiophen-2-yl]methanone
CID 153334498

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2-bromo-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(2-bromo-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]-2-methylprop-2-enoic acid (CID 134279874) is (E)-3-[4-[(2-bromo-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(2-bromo-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(2-bromo-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]-2-methylprop-2-enoic acid is C/C(=C\c1ccc(Oc2c(Br)sc3cc(O)ccc23)cc1)C(=O)O.
What is the InChIKey of (E)-3-[4-[(2-bromo-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is PMJWZMKTZBIUHG-CSKARUKUSA-N. The full InChI is InChI=1S/C18H13BrO4S/c1-10(18(21)22)8-11-2-5-13(6-3-11)23-16-14-7-4-12(20)9-15(14)24-17(16)19/h2-9,20H,1H3,(H,21,22)/b10-8+.
What are the key properties of (E)-3-[4-[(2-bromo-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]-2-methylprop-2-enoic acid?
(E)-3-[4-[(2-bromo-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 405.27 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2-bromo-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 134279874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).