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

C30H29NO5S — CID 121268389

IUPAC(3S)-3-[4-[[3-[5-(2-methoxyethoxy)-3-methyl-2-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ncc(OCCOC)cc4C)c3c2)cc1
InChIInChI=1S/C30H29NO5S/c1-4-5-23(16-29(32)33)22-7-9-24(10-8-22)36-18-21-6-11-28-26(15-21)27(19-37-28)30-20(2)14-25(17-31-30)35-13-12-34-3/h6-11,14-15,17,19,23H,12-13,16,18H2,1-3H3,(H,32,33)/t23-/m0/s1
InChIKeyOJEZNCKYXCAZME-QHCPKHFHSA-N
MW515.63 g/mol
LogP6.46
Rot. Bonds11

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

(3S)-3-[4-[[3-[5-(2-methoxyethoxy)-3-methyl-2-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 121268389) has the molecular formula C30H29NO5S and a molecular weight of 515.63 g/mol. Its IUPAC name is (3S)-3-[4-[[3-[5-(2-methoxyethoxy)-3-methyl-2-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-[5-(2-methoxyethoxy)-3-methyl-2-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID121268389
Molecular FormulaC30H29NO5S
Molecular Weight515.63 g/mol
Exact Mass515.18
IUPAC Name(3S)-3-[4-[[3-[5-(2-methoxyethoxy)-3-methyl-2-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ncc(OCCOC)cc4C)c3c2)cc1
InChIInChI=1S/C30H29NO5S/c1-4-5-23(16-29(32)33)22-7-9-24(10-8-22)36-18-21-6-11-28-26(15-21)27(19-37-28)30-20(2)14-25(17-31-30)35-13-12-34-3/h6-11,14-15,17,19,23H,12-13,16,18H2,1-3H3,(H,32,33)/t23-/m0/s1
InChIKeyOJEZNCKYXCAZME-QHCPKHFHSA-N
XLogP6.46
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[4-[[3-[[pyridin-4-ylmethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 134134433
(2R)-3-phenyl-2-[4-[4-[2-(pyridin-2-ylmethyl)-1-benzothiophen-3-yl]phenyl]phenoxy]propanoic acid
CID 10506650
(E)-3-(5-((6-hydroxy-2-(2-isopropylphenyl)benzo [b]thiophen-3-yl)oxy)pyridin-2-yl)acrylic acid
CID 90372174
(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
(3S)-3-(4-((3-(6-Chloro-3-methylpyridin-2-yl)benzo[b]thiophen-5-yl)methoxy)phenyl) hex-4-ynoic acid
CID 121268300
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
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-[5-(2-methoxyethoxy)-3-methyl-2-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[3-[5-(2-methoxyethoxy)-3-methyl-2-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid (CID 121268389) is (3S)-3-[4-[[3-[5-(2-methoxyethoxy)-3-methyl-2-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-[5-(2-methoxyethoxy)-3-methyl-2-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[3-[5-(2-methoxyethoxy)-3-methyl-2-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ncc(OCCOC)cc4C)c3c2)cc1.
What is the InChIKey of (3S)-3-[4-[[3-[5-(2-methoxyethoxy)-3-methyl-2-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is OJEZNCKYXCAZME-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H29NO5S/c1-4-5-23(16-29(32)33)22-7-9-24(10-8-22)36-18-21-6-11-28-26(15-21)27(19-37-28)30-20(2)14-25(17-31-30)35-13-12-34-3/h6-11,14-15,17,19,23H,12-13,16,18H2,1-3H3,(H,32,33)/t23-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-[5-(2-methoxyethoxy)-3-methyl-2-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[3-[5-(2-methoxyethoxy)-3-methyl-2-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 515.63 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-[5-(2-methoxyethoxy)-3-methyl-2-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 121268389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).