(3R)-3-[6-[[3-[2-methyl-4-(oxan-4-ylmethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid

C33H33NO5S — CID 121268308

IUPAC(3R)-3-[6-[[3-[2-methyl-4-(oxan-4-ylmethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCC5CCOCC5)cc4C)c3c2)nc1
InChIInChI=1S/C33H33NO5S/c1-3-4-25(17-33(35)36)26-6-10-32(34-18-26)39-20-24-5-9-31-29(16-24)30(21-40-31)28-8-7-27(15-22(28)2)38-19-23-11-13-37-14-12-23/h5-10,15-16,18,21,23,25H,11-14,17,19-20H2,1-2H3,(H,35,36)/t25-/m0/s1
InChIKeyJFGBKHGVAQMWHZ-VWLOTQADSA-N
MW555.70 g/mol
LogP7.24
Rot. Bonds10

About (3R)-3-[6-[[3-[2-methyl-4-(oxan-4-ylmethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid

(3R)-3-[6-[[3-[2-methyl-4-(oxan-4-ylmethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid (PubChem CID 121268308) has the molecular formula C33H33NO5S and a molecular weight of 555.70 g/mol. Its IUPAC name is (3R)-3-[6-[[3-[2-methyl-4-(oxan-4-ylmethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3R)-3-[6-[[3-[2-methyl-4-(oxan-4-ylmethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
PubChem CID121268308
Molecular FormulaC33H33NO5S
Molecular Weight555.70 g/mol
Exact Mass555.21
IUPAC Name(3R)-3-[6-[[3-[2-methyl-4-(oxan-4-ylmethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCC5CCOCC5)cc4C)c3c2)nc1
InChIInChI=1S/C33H33NO5S/c1-3-4-25(17-33(35)36)26-6-10-32(34-18-26)39-20-24-5-9-31-29(16-24)30(21-40-31)28-8-7-27(15-22(28)2)38-19-23-11-13-37-14-12-23/h5-10,15-16,18,21,23,25H,11-14,17,19-20H2,1-2H3,(H,35,36)/t25-/m0/s1
InChIKeyJFGBKHGVAQMWHZ-VWLOTQADSA-N
XLogP7.24
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.70
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-3-[6-[[3-[2-methyl-4-(oxan-4-ylmethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic 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

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
(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
(3RS)-3-(6-((3-(4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl)benzo[b]thiophen-5-yl)methoxy)pyridin-3-yl)hex-4-ynoic acid
CID 121268334
(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 (3R)-3-[6-[[3-[2-methyl-4-(oxan-4-ylmethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
The IUPAC name of (3R)-3-[6-[[3-[2-methyl-4-(oxan-4-ylmethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid (CID 121268308) is (3R)-3-[6-[[3-[2-methyl-4-(oxan-4-ylmethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid.
What is the SMILES notation for (3R)-3-[6-[[3-[2-methyl-4-(oxan-4-ylmethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
The canonical SMILES for (3R)-3-[6-[[3-[2-methyl-4-(oxan-4-ylmethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCC5CCOCC5)cc4C)c3c2)nc1.
What is the InChIKey of (3R)-3-[6-[[3-[2-methyl-4-(oxan-4-ylmethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
The InChIKey is JFGBKHGVAQMWHZ-VWLOTQADSA-N. The full InChI is InChI=1S/C33H33NO5S/c1-3-4-25(17-33(35)36)26-6-10-32(34-18-26)39-20-24-5-9-31-29(16-24)30(21-40-31)28-8-7-27(15-22(28)2)38-19-23-11-13-37-14-12-23/h5-10,15-16,18,21,23,25H,11-14,17,19-20H2,1-2H3,(H,35,36)/t25-/m0/s1.
What are the key properties of (3R)-3-[6-[[3-[2-methyl-4-(oxan-4-ylmethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
(3R)-3-[6-[[3-[2-methyl-4-(oxan-4-ylmethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid has a molecular weight of 555.70 g/mol, XLogP of 7.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[6-[[3-[2-methyl-4-(oxan-4-ylmethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid is sourced from PubChem (CID 121268308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).