(3S)-3-[6-[[3-[5-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hexanoic acid

C29H32N2O5S — CID 131999435

IUPAC(3S)-3-[6-[[3-[5-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hexanoic acid
SMILESCCC[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4cc(OCCOC)cnc4C)c3c2)nc1
InChIInChI=1S/C29H32N2O5S/c1-4-5-21(13-29(32)33)22-7-9-28(31-15-22)36-17-20-6-8-27-25(12-20)26(18-37-27)24-14-23(16-30-19(24)2)35-11-10-34-3/h6-9,12,14-16,18,21H,4-5,10-11,13,17H2,1-3H3,(H,32,33)/t21-/m0/s1
InChIKeyMAZNULJNXWHUEY-NRFANRHFSA-N
MW520.65 g/mol
LogP6.63
Rot. Bonds13

About (3S)-3-[6-[[3-[5-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hexanoic acid

(3S)-3-[6-[[3-[5-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hexanoic acid (PubChem CID 131999435) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is (3S)-3-[6-[[3-[5-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hexanoic acid.

Molecular Properties

Compound Name(3S)-3-[6-[[3-[5-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hexanoic acid
PubChem CID131999435
Molecular FormulaC29H32N2O5S
Molecular Weight520.65 g/mol
Exact Mass520.20
IUPAC Name(3S)-3-[6-[[3-[5-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hexanoic acid
SMILESCCC[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4cc(OCCOC)cnc4C)c3c2)nc1
InChIInChI=1S/C29H32N2O5S/c1-4-5-21(13-29(32)33)22-7-9-28(31-15-22)36-17-20-6-8-27-25(12-20)26(18-37-27)24-14-23(16-30-19(24)2)35-11-10-34-3/h6-9,12,14-16,18,21H,4-5,10-11,13,17H2,1-3H3,(H,32,33)/t21-/m0/s1
InChIKeyMAZNULJNXWHUEY-NRFANRHFSA-N
XLogP6.63
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[[3-[5-(2-methoxyethoxy)-3-methyl-2-pyridinyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
CID 121268580
3-[6-[[3-[3-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
CID 121268505
3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]but-3-enoic acid
CID 145384693
3-[4-[[3-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268592
(3S)-3-[4-[[3-(4-hydroxy-2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268481
3-[4-[[3-(2-methoxy-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268314
3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]pent-4-enoic acid
CID 131999422
(3S)-3-[4-[[3-(2-methyl-4-methylsulfonylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid;sulfane
CID 159759882
3-[4-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268442
ethyl (3S)-3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate
CID 131747139
3-(3-methoxy-4-propoxyphenyl)hexanoic acid
CID 83958717
(3R)-3-(3-methyl-4-phenylmethoxyphenyl)hexanoic acid
CID 68825042

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[[3-[5-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hexanoic acid?
The IUPAC name of (3S)-3-[6-[[3-[5-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hexanoic acid (CID 131999435) is (3S)-3-[6-[[3-[5-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hexanoic acid.
What is the SMILES notation for (3S)-3-[6-[[3-[5-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hexanoic acid?
The canonical SMILES for (3S)-3-[6-[[3-[5-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hexanoic acid is CCC[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4cc(OCCOC)cnc4C)c3c2)nc1.
What is the InChIKey of (3S)-3-[6-[[3-[5-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hexanoic acid?
The InChIKey is MAZNULJNXWHUEY-NRFANRHFSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-4-5-21(13-29(32)33)22-7-9-28(31-15-22)36-17-20-6-8-27-25(12-20)26(18-37-27)24-14-23(16-30-19(24)2)35-11-10-34-3/h6-9,12,14-16,18,21H,4-5,10-11,13,17H2,1-3H3,(H,32,33)/t21-/m0/s1.
What are the key properties of (3S)-3-[6-[[3-[5-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hexanoic acid?
(3S)-3-[6-[[3-[5-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hexanoic acid has a molecular weight of 520.65 g/mol, XLogP of 6.63, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-[[3-[5-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hexanoic acid is sourced from PubChem (CID 131999435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).