3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]but-3-enoic acid

C28H27NO5S — CID 145384693

IUPAC3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]but-3-enoic acid
SMILESC=C(CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCCOC)cc4C)c3c2)nc1
InChIInChI=1S/C28H27NO5S/c1-18(13-28(30)31)21-5-9-27(29-15-21)34-16-20-4-8-26-24(14-20)25(17-35-26)23-7-6-22(12-19(23)2)33-11-10-32-3/h4-9,12,14-15,17H,1,10-11,13,16H2,2-3H3,(H,30,31)
InChIKeyYKUWYEQEENKXOC-UHFFFAOYSA-N
MW489.59 g/mol
LogP6.36
Rot. Bonds11

About 3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]but-3-enoic acid

3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]but-3-enoic acid (PubChem CID 145384693) has the molecular formula C28H27NO5S and a molecular weight of 489.59 g/mol. Its IUPAC name is 3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]but-3-enoic acid.

Molecular Properties

Compound Name3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]but-3-enoic acid
PubChem CID145384693
Molecular FormulaC28H27NO5S
Molecular Weight489.59 g/mol
Exact Mass489.16
IUPAC Name3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]but-3-enoic acid
SMILESC=C(CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCCOC)cc4C)c3c2)nc1
InChIInChI=1S/C28H27NO5S/c1-18(13-28(30)31)21-5-9-27(29-15-21)34-16-20-4-8-26-24(14-20)25(17-35-26)23-7-6-22(12-19(23)2)33-11-10-32-3/h4-9,12,14-15,17H,1,10-11,13,16H2,2-3H3,(H,30,31)
InChIKeyYKUWYEQEENKXOC-UHFFFAOYSA-N
XLogP6.36
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]but-3-enoic acid?
The IUPAC name of 3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]but-3-enoic acid (CID 145384693) is 3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]but-3-enoic acid.
What is the SMILES notation for 3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]but-3-enoic acid?
The canonical SMILES for 3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]but-3-enoic acid is C=C(CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCCOC)cc4C)c3c2)nc1.
What is the InChIKey of 3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]but-3-enoic acid?
The InChIKey is YKUWYEQEENKXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5S/c1-18(13-28(30)31)21-5-9-27(29-15-21)34-16-20-4-8-26-24(14-20)25(17-35-26)23-7-6-22(12-19(23)2)33-11-10-32-3/h4-9,12,14-15,17H,1,10-11,13,16H2,2-3H3,(H,30,31).
What are the key properties of 3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]but-3-enoic acid?
3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]but-3-enoic acid has a molecular weight of 489.59 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]but-3-enoic acid is sourced from PubChem (CID 145384693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).