3-[6-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid

C32H33NO5S — CID 121268334

IUPAC3-[6-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCCC(C)(C)O)cc4C)c3c2)nc1
InChIInChI=1S/C32H33NO5S/c1-5-6-23(17-31(34)35)24-8-12-30(33-18-24)38-19-22-7-11-29-27(16-22)28(20-39-29)26-10-9-25(15-21(26)2)37-14-13-32(3,4)36/h7-12,15-16,18,20,23,36H,13-14,17,19H2,1-4H3,(H,34,35)
InChIKeyVERDNTDZNSIQCH-UHFFFAOYSA-N
MW543.69 g/mol
LogP6.97
Rot. Bonds11

About 3-[6-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid

3-[6-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid (PubChem CID 121268334) has the molecular formula C32H33NO5S and a molecular weight of 543.69 g/mol. Its IUPAC name is 3-[6-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[6-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
PubChem CID121268334
Molecular FormulaC32H33NO5S
Molecular Weight543.69 g/mol
Exact Mass543.21
IUPAC Name3-[6-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCCC(C)(C)O)cc4C)c3c2)nc1
InChIInChI=1S/C32H33NO5S/c1-5-6-23(17-31(34)35)24-8-12-30(33-18-24)38-19-22-7-11-29-27(16-22)28(20-39-29)26-10-9-25(15-21(26)2)37-14-13-32(3,4)36/h7-12,15-16,18,20,23,36H,13-14,17,19H2,1-4H3,(H,34,35)
InChIKeyVERDNTDZNSIQCH-UHFFFAOYSA-N
XLogP6.97
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-{2-(2-Carboxy-ethyl)-3-[6-(3-pyridin-4-yl-5-thiophen-3-yl-phenoxy)-hexyl]-phenoxy}-butyric acid
CID 25191880
(3S)-3-[4-[[3-[[pyridin-4-ylmethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 134134433
(3R)-3-(6-((3-(4-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methoxy)-2-methylphenyl)benzo[b]thiophen-5-yl)methoxy)pyridin-3-yl)hex-4-ynoic acid
CID 121268294
(3S)-3-(6-((3-(4-(2-methoxyethoxy)-2-methylphenyl)benzo[b]thiophen-5-yl)methoxy)pyridin-3-yl)hex-4-ynoic acid
CID 121268297
2-((1r,3r)-3-Hydroxy-1-(4-((3-(2-methylpyridin-3-yl)benzo[b]thiophen-5-yl)methoxy)phenyl)cyclobutyl) acetic acid
CID 121268302
(3R)-3-(6-((3-(2-Methyl-4-((tetrahydro-2H-pyran-4-yl)methoxy)phenyl)benzo[b] thiophen-5-yl)methoxy)pyridin-3-yl)hex-4-ynoic acid
CID 121268308
(3S)-3-(4-((3-(6-Methoxy-2-methylpyridin-3-yl)benzo[b]thiophen-5-yl)methoxy)phenyl)hex-4-ynoic acid
CID 121268329
3-(6-((3-(2-Methyl-4-((tetrahydro-2H-pyran-4-yl)oxy)phenyl)benzo[b]thiophen-5-yl)methoxy)pyridin-3-yl)hex-4-ynoic acid
CID 121268330
3-(6-((3-(4-(2,3-Dihydroxypropoxy)-2-methylphenyl)benzo[b]thiophen-5-yl)methoxy)pyridin-3-yl)hex-4-ynoic acid
CID 121268333
(3S)-3-(6-((3-(4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl)benzo[b]thiophen-5-yl)methoxy)pyridin-3-yl)hex-4-ynoic acid
CID 121268336
(3R)-3-(6-((3-(2-chloro-5-methylpyridin-4-yl)benzo[b]thiophen-5-yl)methoxy)pyridin-3-yl)hex-4-ynoic acid
CID 121268342
(3S)-3-(4-((3-(2-Chloro-5-methylpyridin-4-yl)benzo[b]thiophen-5-yl)methoxy)phenyl)hex-4-ynoic acid
CID 121268354

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
The IUPAC name of 3-[6-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid (CID 121268334) is 3-[6-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[6-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
The canonical SMILES for 3-[6-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCCC(C)(C)O)cc4C)c3c2)nc1.
What is the InChIKey of 3-[6-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
The InChIKey is VERDNTDZNSIQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO5S/c1-5-6-23(17-31(34)35)24-8-12-30(33-18-24)38-19-22-7-11-29-27(16-22)28(20-39-29)26-10-9-25(15-21(26)2)37-14-13-32(3,4)36/h7-12,15-16,18,20,23,36H,13-14,17,19H2,1-4H3,(H,34,35).
What are the key properties of 3-[6-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
3-[6-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid has a molecular weight of 543.69 g/mol, XLogP of 6.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid is sourced from PubChem (CID 121268334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).