4-[[4-(furan-3-yl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid

C23H18N2O4S — CID 143568629

IUPAC4-[[4-(furan-3-yl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
SMILESC=NCc1c(-c2ccoc2)cc(-c2cccs2)nc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H18N2O4S/c1-24-12-19-18(17-8-9-28-14-17)11-20(21-3-2-10-30-21)25-22(19)29-13-15-4-6-16(7-5-15)23(26)27/h2-11,14H,1,12-13H2,(H,26,27)
InChIKeyVZSTYBPFYDFKHK-UHFFFAOYSA-N
MW418.47 g/mol
LogP5.55
Rot. Bonds8

About 4-[[4-(furan-3-yl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid

4-[[4-(furan-3-yl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid (PubChem CID 143568629) has the molecular formula C23H18N2O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is 4-[[4-(furan-3-yl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(furan-3-yl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
PubChem CID143568629
Molecular FormulaC23H18N2O4S
Molecular Weight418.47 g/mol
Exact Mass418.10
IUPAC Name4-[[4-(furan-3-yl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
SMILESC=NCc1c(-c2ccoc2)cc(-c2cccs2)nc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H18N2O4S/c1-24-12-19-18(17-8-9-28-14-17)11-20(21-3-2-10-30-21)25-22(19)29-13-15-4-6-16(7-5-15)23(26)27/h2-11,14H,1,12-13H2,(H,26,27)
InChIKeyVZSTYBPFYDFKHK-UHFFFAOYSA-N
XLogP5.55
TPSA84.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(furan-3-yl)-3-(methyliminomethyl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
CID 143568664
4-[[3-amino-4-(5-ethylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
CID 71159224
3-bromo-4-[[4-(furan-3-yl)-3-methanimidoyl-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
CID 143568618
methyl 4-[[3-amino-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]-2-methoxybenzoate
CID 71159216
disodium;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]-N-(2,3-dihydro-1H-tetrazol-5-yl)benzenecarboximidate
CID 158215459
4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]-2-methoxybenzoate
CID 59143960
4-[[3-cyano-4-(furan-3-yl)-6-(3-methoxyphenyl)-2-pyridinyl]oxymethyl]benzoic acid
CID 57490641
4-[[4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
CID 143568701
4-(furan-3-yl)-2,6-dithiophen-2-ylpyridine
CID 46224813
sodium 4-[[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]amino]methyl]benzoate
CID 169428089
4-[[3-cyano-4-(furan-2-yl)-6-(5-methylthiophen-2-yl)-2-pyridinyl]oxymethyl]benzoic acid
CID 57490623
4-[[3-cyano-4-(furan-3-yl)-5,6-dimethyl-2-pyridinyl]oxymethyl]benzoic acid
CID 57490634

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(furan-3-yl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[4-(furan-3-yl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid (CID 143568629) is 4-[[4-(furan-3-yl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[4-(furan-3-yl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[4-(furan-3-yl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid is C=NCc1c(-c2ccoc2)cc(-c2cccs2)nc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-(furan-3-yl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid?
The InChIKey is VZSTYBPFYDFKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4S/c1-24-12-19-18(17-8-9-28-14-17)11-20(21-3-2-10-30-21)25-22(19)29-13-15-4-6-16(7-5-15)23(26)27/h2-11,14H,1,12-13H2,(H,26,27).
What are the key properties of 4-[[4-(furan-3-yl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid?
4-[[4-(furan-3-yl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid has a molecular weight of 418.47 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(furan-3-yl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid is sourced from PubChem (CID 143568629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).