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

C30H28O5S — CID 121268358

IUPAC(3S)-3-[4-[[3-[2-(2-methoxyethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccccc4OCCOC)c3c2)cc1
InChIInChI=1S/C30H28O5S/c1-3-6-23(18-30(31)32)22-10-12-24(13-11-22)35-19-21-9-14-29-26(17-21)27(20-36-29)25-7-4-5-8-28(25)34-16-15-33-2/h4-5,7-14,17,20,23H,15-16,18-19H2,1-2H3,(H,31,32)/t23-/m0/s1
InChIKeyVZOYPTMUNLCKTP-QHCPKHFHSA-N
MW500.62 g/mol
LogP6.75
Rot. Bonds11

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

(3S)-3-[4-[[3-[2-(2-methoxyethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 121268358) has the molecular formula C30H28O5S and a molecular weight of 500.62 g/mol. Its IUPAC name is (3S)-3-[4-[[3-[2-(2-methoxyethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-[2-(2-methoxyethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID121268358
Molecular FormulaC30H28O5S
Molecular Weight500.62 g/mol
Exact Mass500.17
IUPAC Name(3S)-3-[4-[[3-[2-(2-methoxyethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccccc4OCCOC)c3c2)cc1
InChIInChI=1S/C30H28O5S/c1-3-6-23(18-30(31)32)22-10-12-24(13-11-22)35-19-21-9-14-29-26(17-21)27(20-36-29)25-7-4-5-8-28(25)34-16-15-33-2/h4-5,7-14,17,20,23H,15-16,18-19H2,1-2H3,(H,31,32)/t23-/m0/s1
InChIKeyVZOYPTMUNLCKTP-QHCPKHFHSA-N
XLogP6.75
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 56.75
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)phenyl]-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
(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
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
3-(4-{[3-(Thiophen-2-yl)benzyl]oxy}phenyl)propanoic Acid
CID 23159951
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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-[2-(2-methoxyethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[3-[2-(2-methoxyethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid (CID 121268358) is (3S)-3-[4-[[3-[2-(2-methoxyethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-[2-(2-methoxyethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[3-[2-(2-methoxyethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccccc4OCCOC)c3c2)cc1.
What is the InChIKey of (3S)-3-[4-[[3-[2-(2-methoxyethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is VZOYPTMUNLCKTP-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H28O5S/c1-3-6-23(18-30(31)32)22-10-12-24(13-11-22)35-19-21-9-14-29-26(17-21)27(20-36-29)25-7-4-5-8-28(25)34-16-15-33-2/h4-5,7-14,17,20,23H,15-16,18-19H2,1-2H3,(H,31,32)/t23-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-[2-(2-methoxyethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[3-[2-(2-methoxyethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 500.62 g/mol, XLogP of 6.75, 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)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 121268358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).