(3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid

C29H26O3S — CID 121268312

IUPAC(3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4c(C)cccc4C)c3c2)cc1
InChIInChI=1S/C29H26O3S/c1-4-6-23(16-28(30)31)22-10-12-24(13-11-22)32-17-21-9-14-27-25(15-21)26(18-33-27)29-19(2)7-5-8-20(29)3/h5,7-15,18,23H,16-17H2,1-3H3,(H,30,31)/t23-/m0/s1
InChIKeyLAWHJWUKAZCBNB-QHCPKHFHSA-N
MW454.59 g/mol
LogP7.35
Rot. Bonds7

About (3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 121268312) has the molecular formula C29H26O3S and a molecular weight of 454.59 g/mol. Its IUPAC name is (3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID121268312
Molecular FormulaC29H26O3S
Molecular Weight454.59 g/mol
Exact Mass454.16
IUPAC Name(3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4c(C)cccc4C)c3c2)cc1
InChIInChI=1S/C29H26O3S/c1-4-6-23(16-28(30)31)22-10-12-24(13-11-22)32-17-21-9-14-27-25(15-21)26(18-33-27)29-19(2)7-5-8-20(29)3/h5,7-15,18,23H,16-17H2,1-3H3,(H,30,31)/t23-/m0/s1
InChIKeyLAWHJWUKAZCBNB-QHCPKHFHSA-N
XLogP7.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid with MolForge

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Related Compounds

3-(4-Butoxyphenyl)-3-(thiophen-2-yl)propanoic acid
CID 16737695
3-{2-[5-(2-Benzyloxy-phenyl)-thiophen-2-yl]-phenyl}-propionic acid
CID 10112486
(E)-3-{3-[2-(3-Fluoro-propoxy)-3,5-diisopropyl-phenyl]-benzo[b]thiophen-5-yl}-but-2-enoic acid
CID 10115123
(E)-3-[4-(3,5-Diisopropyl-2-propoxy-phenyl)-benzo[b]thiophen-2-yl]-but-2-enoic acid
CID 10137940
3-{2-[5-(2-Benzyloxy-phenyl)-thiophen-3-yl]-phenyl}-propionic acid
CID 10158725
(E)-3-[3-(3,5-Diisopropyl-2-methoxy-phenyl)-benzo[b]thiophen-5-yl]-but-2-enoic acid
CID 10272879
(E)-3-[7-(2-Ethoxy-3,5-diisopropyl-phenyl)-benzo[b]thiophen-2-yl]-but-2-enoic acid
CID 10273806
(E)-3-[4-(2-Ethoxy-3,5-diisopropyl-phenyl)-benzo[b]thiophen-2-yl]-but-2-enoic acid
CID 10273807
3-{2-[4-(2-Benzyloxy-phenyl)-thiophen-2-yl]-phenyl}-propionic acid
CID 21362879
3-{2-[5-(2-Benzyloxy-phenyl)-thiophen-3-yl]-phenyl}-2-methyl-propionic acid
CID 21362905
2-[6-[[3-(1-Benzothiophen-3-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111666
2-[6-[[3-(1-Benzothiophen-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111671

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid (CID 121268312) is (3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4c(C)cccc4C)c3c2)cc1.
What is the InChIKey of (3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is LAWHJWUKAZCBNB-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H26O3S/c1-4-6-23(16-28(30)31)22-10-12-24(13-11-22)32-17-21-9-14-27-25(15-21)26(18-33-27)29-19(2)7-5-8-20(29)3/h5,7-15,18,23H,16-17H2,1-3H3,(H,30,31)/t23-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 454.59 g/mol, XLogP of 7.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 121268312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).