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

C31H30O5S — CID 121268307

IUPAC(3S)-3-[4-[[3-[2-(2-methoxyethoxy)-6-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4c(C)cccc4OCCOC)c3c2)cc1
InChIInChI=1S/C31H30O5S/c1-4-6-24(18-30(32)33)23-10-12-25(13-11-23)36-19-22-9-14-29-26(17-22)27(20-37-29)31-21(2)7-5-8-28(31)35-16-15-34-3/h5,7-14,17,20,24H,15-16,18-19H2,1-3H3,(H,32,33)/t24-/m0/s1
InChIKeyCOCIUAFLKZVBHT-DEOSSOPVSA-N
MW514.64 g/mol
LogP7.06
Rot. Bonds11

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

(3S)-3-[4-[[3-[2-(2-methoxyethoxy)-6-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 121268307) has the molecular formula C31H30O5S and a molecular weight of 514.64 g/mol. Its IUPAC name is (3S)-3-[4-[[3-[2-(2-methoxyethoxy)-6-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-[2-(2-methoxyethoxy)-6-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID121268307
Molecular FormulaC31H30O5S
Molecular Weight514.64 g/mol
Exact Mass514.18
IUPAC Name(3S)-3-[4-[[3-[2-(2-methoxyethoxy)-6-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4c(C)cccc4OCCOC)c3c2)cc1
InChIInChI=1S/C31H30O5S/c1-4-6-24(18-30(32)33)23-10-12-25(13-11-23)36-19-22-9-14-29-26(17-22)27(20-37-29)31-21(2)7-5-8-28(31)35-16-15-34-3/h5,7-14,17,20,24H,15-16,18-19H2,1-3H3,(H,32,33)/t24-/m0/s1
InChIKeyCOCIUAFLKZVBHT-DEOSSOPVSA-N
XLogP7.06
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.64
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(2R)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-methoxyphenyl)phenoxy]-3-phenylpropanoic acid
CID 9809675
(E)-3-{3-[2-(3-Fluoro-propoxy)-3,5-diisopropyl-phenyl]-benzo[b]thiophen-5-yl}-but-2-enoic acid
CID 10115123
3-{2-[5-(2-Benzyloxy-phenyl)-thiophen-3-yl]-phenyl}-propionic acid
CID 10158725
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-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111671
3-(4-((R)-3-(4-ethyl-2-(thiophen-3-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 44439623
3-(4-((R)-3-(4-ethyl-2-(thiophen-2-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 44439624
3-(3-(Naphthalen-1-yloxy)propyl)benzo[b]thiophene-2-carboxylic acid
CID 71545164
3-(4-((4-(4-Ethylphenyl)thiophen-3-yl)methoxy)-2,3-dimethylphenyl)propanoic acid
CID 85471695
3-[5-[[3-[2,6-Dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]phenyl]methoxy]thiophen-2-yl]hex-4-ynoic acid
CID 137639817
3-[5-[[3-[2,6-Dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]thiophen-2-yl]hex-4-ynoic acid
CID 137648780

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-[2-(2-methoxyethoxy)-6-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[3-[2-(2-methoxyethoxy)-6-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid (CID 121268307) is (3S)-3-[4-[[3-[2-(2-methoxyethoxy)-6-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-[2-(2-methoxyethoxy)-6-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[3-[2-(2-methoxyethoxy)-6-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4c(C)cccc4OCCOC)c3c2)cc1.
What is the InChIKey of (3S)-3-[4-[[3-[2-(2-methoxyethoxy)-6-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is COCIUAFLKZVBHT-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H30O5S/c1-4-6-24(18-30(32)33)23-10-12-25(13-11-23)36-19-22-9-14-29-26(17-22)27(20-37-29)31-21(2)7-5-8-28(31)35-16-15-34-3/h5,7-14,17,20,24H,15-16,18-19H2,1-3H3,(H,32,33)/t24-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-[2-(2-methoxyethoxy)-6-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[3-[2-(2-methoxyethoxy)-6-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 514.64 g/mol, XLogP of 7.06, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-[2-(2-methoxyethoxy)-6-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 121268307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).