3-[6-[[3-[5-(2-methoxyethoxy)-3-methyl-2-pyridinyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid

C29H28N2O5S — CID 121268580

IUPAC3-[6-[[3-[5-(2-methoxyethoxy)-3-methyl-2-pyridinyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2ccc3scc(-c4ncc(OCCOC)cc4C)c3c2)nc1
InChIInChI=1S/C29H28N2O5S/c1-4-5-21(14-28(32)33)22-7-9-27(30-15-22)36-17-20-6-8-26-24(13-20)25(18-37-26)29-19(2)12-23(16-31-29)35-11-10-34-3/h6-9,12-13,15-16,18,21H,10-11,14,17H2,1-3H3,(H,32,33)
InChIKeyQBKXEAKVQKQKJD-UHFFFAOYSA-N
MW516.62 g/mol
LogP5.85
Rot. Bonds11

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

3-[6-[[3-[5-(2-methoxyethoxy)-3-methyl-2-pyridinyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid (PubChem CID 121268580) has the molecular formula C29H28N2O5S and a molecular weight of 516.62 g/mol. Its IUPAC name is 3-[6-[[3-[5-(2-methoxyethoxy)-3-methyl-2-pyridinyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[6-[[3-[5-(2-methoxyethoxy)-3-methyl-2-pyridinyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
PubChem CID121268580
Molecular FormulaC29H28N2O5S
Molecular Weight516.62 g/mol
Exact Mass516.17
IUPAC Name3-[6-[[3-[5-(2-methoxyethoxy)-3-methyl-2-pyridinyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2ccc3scc(-c4ncc(OCCOC)cc4C)c3c2)nc1
InChIInChI=1S/C29H28N2O5S/c1-4-5-21(14-28(32)33)22-7-9-27(30-15-22)36-17-20-6-8-26-24(13-20)25(18-37-26)29-19(2)12-23(16-31-29)35-11-10-34-3/h6-9,12-13,15-16,18,21H,10-11,14,17H2,1-3H3,(H,32,33)
InChIKeyQBKXEAKVQKQKJD-UHFFFAOYSA-N
XLogP5.85
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[3-[5-(2-methoxyethoxy)-3-methyl-2-pyridinyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
The IUPAC name of 3-[6-[[3-[5-(2-methoxyethoxy)-3-methyl-2-pyridinyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid (CID 121268580) is 3-[6-[[3-[5-(2-methoxyethoxy)-3-methyl-2-pyridinyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[6-[[3-[5-(2-methoxyethoxy)-3-methyl-2-pyridinyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
The canonical SMILES for 3-[6-[[3-[5-(2-methoxyethoxy)-3-methyl-2-pyridinyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCc2ccc3scc(-c4ncc(OCCOC)cc4C)c3c2)nc1.
What is the InChIKey of 3-[6-[[3-[5-(2-methoxyethoxy)-3-methyl-2-pyridinyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
The InChIKey is QBKXEAKVQKQKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5S/c1-4-5-21(14-28(32)33)22-7-9-27(30-15-22)36-17-20-6-8-26-24(13-20)25(18-37-26)29-19(2)12-23(16-31-29)35-11-10-34-3/h6-9,12-13,15-16,18,21H,10-11,14,17H2,1-3H3,(H,32,33).
What are the key properties of 3-[6-[[3-[5-(2-methoxyethoxy)-3-methyl-2-pyridinyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
3-[6-[[3-[5-(2-methoxyethoxy)-3-methyl-2-pyridinyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid has a molecular weight of 516.62 g/mol, XLogP of 5.85, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[3-[5-(2-methoxyethoxy)-3-methyl-2-pyridinyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid is sourced from PubChem (CID 121268580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).