4-[[4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid

C22H19NO4S — CID 143568701

IUPAC4-[[4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
SMILESC=C/C=C\OCc1cc(OCc2ccc(C(=O)O)cc2)nc(-c2cccs2)c1
InChIInChI=1S/C22H19NO4S/c1-2-3-10-26-14-17-12-19(20-5-4-11-28-20)23-21(13-17)27-15-16-6-8-18(9-7-16)22(24)25/h2-13H,1,14-15H2,(H,24,25)/b10-3-
InChIKeyZRUPKFCZXSBRAU-KMKOMSMNSA-N
MW393.46 g/mol
LogP5.30
Rot. Bonds9

About 4-[[4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid

4-[[4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid (PubChem CID 143568701) has the molecular formula C22H19NO4S and a molecular weight of 393.46 g/mol. Its IUPAC name is 4-[[4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
PubChem CID143568701
Molecular FormulaC22H19NO4S
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Name4-[[4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
SMILESC=C/C=C\OCc1cc(OCc2ccc(C(=O)O)cc2)nc(-c2cccs2)c1
InChIInChI=1S/C22H19NO4S/c1-2-3-10-26-14-17-12-19(20-5-4-11-28-20)23-21(13-17)27-15-16-6-8-18(9-7-16)22(24)25/h2-13H,1,14-15H2,(H,24,25)/b10-3-
InChIKeyZRUPKFCZXSBRAU-KMKOMSMNSA-N
XLogP5.30
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.46
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[[4-[[(1Z)-buta-1,3-dienoxy]methyl]-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
4-[[3-amino-4-(5-ethylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
CID 71159224
4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methoxy]benzoic acid
CID 20983584
6-thiophen-2-ylpyridine-3-carboxylic acid
CID 15411144
4-(4-thiophen-2-ylphenyl)benzoic acid
CID 53472759
4-(pyridin-2-yloxymethyl)benzoic acid
CID 21105508
6-ethyl-2-thiophen-2-ylquinoline-4-carboxylic acid
CID 860396
3-[(3E)-hexa-1,3,5-trien-3-yl]-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
CID 118528210
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 55356009
4-[[4-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 58127521
2-thiophen-2-ylimidazo[1,2-a]pyridine-6-carboxylic acid
CID 54973406
1-(buta-1,3-dienoxymethyl)-4-methylbenzene
CID 118966136

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid (CID 143568701) is 4-[[4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid is C=C/C=C\OCc1cc(OCc2ccc(C(=O)O)cc2)nc(-c2cccs2)c1.
What is the InChIKey of 4-[[4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid?
The InChIKey is ZRUPKFCZXSBRAU-KMKOMSMNSA-N. The full InChI is InChI=1S/C22H19NO4S/c1-2-3-10-26-14-17-12-19(20-5-4-11-28-20)23-21(13-17)27-15-16-6-8-18(9-7-16)22(24)25/h2-13H,1,14-15H2,(H,24,25)/b10-3-.
What are the key properties of 4-[[4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid?
4-[[4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid has a molecular weight of 393.46 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid is sourced from PubChem (CID 143568701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).