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

C23H18N2O4S — CID 143568664

IUPAC3-[[4-(furan-3-yl)-3-(methyliminomethyl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
SMILESC/N=C/c1c(-c2ccoc2)cc(-c2cccs2)nc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C23H18N2O4S/c1-24-12-19-18(17-7-8-28-14-17)11-20(21-6-3-9-30-21)25-22(19)29-13-15-4-2-5-16(10-15)23(26)27/h2-12,14H,13H2,1H3,(H,26,27)/b24-12+
InChIKeyLDZOGDKJJPWLMH-WYMPLXKRSA-N
MW418.47 g/mol
LogP5.40
Rot. Bonds7

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

3-[[4-(furan-3-yl)-3-(methyliminomethyl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid (PubChem CID 143568664) has the molecular formula C23H18N2O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is 3-[[4-(furan-3-yl)-3-(methyliminomethyl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(furan-3-yl)-3-(methyliminomethyl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
PubChem CID143568664
Molecular FormulaC23H18N2O4S
Molecular Weight418.47 g/mol
Exact Mass418.10
IUPAC Name3-[[4-(furan-3-yl)-3-(methyliminomethyl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
SMILESC/N=C/c1c(-c2ccoc2)cc(-c2cccs2)nc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C23H18N2O4S/c1-24-12-19-18(17-7-8-28-14-17)11-20(21-6-3-9-30-21)25-22(19)29-13-15-4-2-5-16(10-15)23(26)27/h2-12,14H,13H2,1H3,(H,26,27)/b24-12+
InChIKeyLDZOGDKJJPWLMH-WYMPLXKRSA-N
XLogP5.40
TPSA84.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[4-(furan-3-yl)-3-(methyliminomethyl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid with MolForge

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Related Compounds

4-[[4-(furan-3-yl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
CID 143568629
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
4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]-2-methoxybenzoate
CID 59143960
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-amino-4-(5-ethylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
CID 71159224
4-(furan-3-yl)-2,6-dithiophen-2-ylpyridine
CID 46224813
2-(furan-3-yl)pyridine-4-carboxylic acid
CID 91623804
3-[[2-(2-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid
CID 83967634
3-[(2-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
CID 28895602
2-[[3-amino-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxy]-N-(2,3-dihydro-1H-tetrazol-5-yl)-2-phenylacetamide
CID 71159727
3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]benzoic acid
CID 43214269

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(furan-3-yl)-3-(methyliminomethyl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid?
The IUPAC name of 3-[[4-(furan-3-yl)-3-(methyliminomethyl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid (CID 143568664) is 3-[[4-(furan-3-yl)-3-(methyliminomethyl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid.
What is the SMILES notation for 3-[[4-(furan-3-yl)-3-(methyliminomethyl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid?
The canonical SMILES for 3-[[4-(furan-3-yl)-3-(methyliminomethyl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid is C/N=C/c1c(-c2ccoc2)cc(-c2cccs2)nc1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-(furan-3-yl)-3-(methyliminomethyl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid?
The InChIKey is LDZOGDKJJPWLMH-WYMPLXKRSA-N. The full InChI is InChI=1S/C23H18N2O4S/c1-24-12-19-18(17-7-8-28-14-17)11-20(21-6-3-9-30-21)25-22(19)29-13-15-4-2-5-16(10-15)23(26)27/h2-12,14H,13H2,1H3,(H,26,27)/b24-12+.
What are the key properties of 3-[[4-(furan-3-yl)-3-(methyliminomethyl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid?
3-[[4-(furan-3-yl)-3-(methyliminomethyl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid has a molecular weight of 418.47 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(furan-3-yl)-3-(methyliminomethyl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid is sourced from PubChem (CID 143568664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).