(E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid

C26H23NO3S — CID 90372172

IUPAC(E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid
SMILESCC(C)c1ccccc1-c1sc2cc(O)ccc2c1Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C26H23NO3S/c1-16(2)20-5-3-4-6-21(20)26-25(22-13-12-19(28)15-23(22)31-26)27-18-10-7-17(8-11-18)9-14-24(29)30/h3-16,27-28H,1-2H3,(H,29,30)/b14-9+
InChIKeyYRTUCHBNNALTBG-NTEUORMPSA-N
MW429.54 g/mol
LogP7.24
Rot. Bonds6

About (E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid (PubChem CID 90372172) has the molecular formula C26H23NO3S and a molecular weight of 429.54 g/mol. Its IUPAC name is (E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid
PubChem CID90372172
Molecular FormulaC26H23NO3S
Molecular Weight429.54 g/mol
Exact Mass429.14
IUPAC Name(E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid
SMILESCC(C)c1ccccc1-c1sc2cc(O)ccc2c1Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C26H23NO3S/c1-16(2)20-5-3-4-6-21(20)26-25(22-13-12-19(28)15-23(22)31-26)27-18-10-7-17(8-11-18)9-14-24(29)30/h3-16,27-28H,1-2H3,(H,29,30)/b14-9+
InChIKeyYRTUCHBNNALTBG-NTEUORMPSA-N
XLogP7.24
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid 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

(E)-3-(4-((6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl)(methyl)amino)phenyl)acrylic acid
CID 86730685
(E)-3-(4-((6-hydroxy-2-(2-isopropylphenyl)benzo [b]thiophen-3-yl)(methyl)amino)phenyl) acrylic acid
CID 118574938
(E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid
CID 137652311
[2-(1,1-Difluoro-2-methylprop-2-enyl)phenyl]-[3-[4-[2-(ethylamino)ethyl]anilino]-6-hydroxy-1-benzothiophen-2-yl]methanone
CID 153006892
[6-Hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-methylpropylamino)phenyl]methanone
CID 178318960
2-(1-Benzothiophen-2-yl)-5-[2-(4-hydroxyphenyl)butanoylamino]benzamide
CID 59428491
(E)-ethyl 3-(4-((6-methoxy-2-(4-methoxyphenyl)benzo[b]thiophen-3-yl)amino)phenyl)acrylate
CID 86730674
(E)-ethyl 3-(4-((6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl)(methyl)amino)phenyl)acrylate
CID 86730684
(E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid
CID 90342858
(E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid
CID 90342903
(E)-4-[4-[(6-methoxy-2-phenyl-1-benzothiophen-3-yl)amino]phenyl]but-3-en-2-one
CID 90348291
(E)-4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]but-3-en-2-one
CID 90372157

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid (CID 90372172) is (E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid is CC(C)c1ccccc1-c1sc2cc(O)ccc2c1Nc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid?
The InChIKey is YRTUCHBNNALTBG-NTEUORMPSA-N. The full InChI is InChI=1S/C26H23NO3S/c1-16(2)20-5-3-4-6-21(20)26-25(22-13-12-19(28)15-23(22)31-26)27-18-10-7-17(8-11-18)9-14-24(29)30/h3-16,27-28H,1-2H3,(H,29,30)/b14-9+.
What are the key properties of (E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid has a molecular weight of 429.54 g/mol, XLogP of 7.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 90372172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).