methyl 4-[[[3-cyano-4-(furan-3-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]amino]methyl]benzoate

C23H19N3O3S — CID 143568690

IUPACmethyl 4-[[[3-cyano-4-(furan-3-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]amino]methyl]benzoate
SMILESC=C/C=C(\S)c1cc(-c2ccoc2)c(C#N)c(NCc2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C23H19N3O3S/c1-3-4-21(30)20-11-18(17-9-10-29-14-17)19(12-24)22(26-20)25-13-15-5-7-16(8-6-15)23(27)28-2/h3-11,14,30H,1,13H2,2H3,(H,25,26)/b21-4-
InChIKeyNALMYBFCDUDJDL-IGLQUIOVSA-N
MW417.49 g/mol
LogP5.07
Rot. Bonds7

About methyl 4-[[[3-cyano-4-(furan-3-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]amino]methyl]benzoate

methyl 4-[[[3-cyano-4-(furan-3-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]amino]methyl]benzoate (PubChem CID 143568690) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is methyl 4-[[[3-cyano-4-(furan-3-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[3-cyano-4-(furan-3-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]amino]methyl]benzoate
PubChem CID143568690
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Namemethyl 4-[[[3-cyano-4-(furan-3-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]amino]methyl]benzoate
SMILESC=C/C=C(\S)c1cc(-c2ccoc2)c(C#N)c(NCc2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C23H19N3O3S/c1-3-4-21(30)20-11-18(17-9-10-29-14-17)19(12-24)22(26-20)25-13-15-5-7-16(8-6-15)23(27)28-2/h3-11,14,30H,1,13H2,2H3,(H,25,26)/b21-4-
InChIKeyNALMYBFCDUDJDL-IGLQUIOVSA-N
XLogP5.07
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl 4-[[[3-cyano-4-(furan-3-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]amino]methyl]benzoate with MolForge

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Related Compounds

sodium 4-[[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]amino]methyl]benzoate
CID 169428089
5-[[6-[(1Z,3E)-4-chloro-1-sulfanylbuta-1,3-dienyl]-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid
CID 143568709
(Z)-[amino-[4-[[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]amino]methyl]phenyl]methylidene]-hydrazinylazanium
CID 143568688
methyl 4-[[(5-cyano-2-methylpyrimidin-4-yl)amino]methyl]benzoate
CID 71173554
methyl 4-[[4-(furan-3-yl)phenyl]methylcarbamoyl]benzoate
CID 119103319
4-[[3-cyano-4-(furan-3-yl)-6-(3-methoxyphenyl)-2-pyridinyl]oxymethyl]benzoic acid
CID 57490641
methyl 4-[[(2-cyano-5-phenylquinazolin-4-yl)amino]methyl]benzoate
CID 134214840
methyl 4-[(4-cyanophenyl)methylamino]benzoate
CID 43087792
methyl 5-(furan-3-yl)-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate
CID 166313594
methyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate
CID 43244757
methyl 3-(furan-3-yl)-1H-indole-6-carboxylate
CID 69005805
dimethyl 5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 57490806

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[3-cyano-4-(furan-3-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[3-cyano-4-(furan-3-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]amino]methyl]benzoate (CID 143568690) is methyl 4-[[[3-cyano-4-(furan-3-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[3-cyano-4-(furan-3-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[3-cyano-4-(furan-3-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]amino]methyl]benzoate is C=C/C=C(\S)c1cc(-c2ccoc2)c(C#N)c(NCc2ccc(C(=O)OC)cc2)n1.
What is the InChIKey of methyl 4-[[[3-cyano-4-(furan-3-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]amino]methyl]benzoate?
The InChIKey is NALMYBFCDUDJDL-IGLQUIOVSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-3-4-21(30)20-11-18(17-9-10-29-14-17)19(12-24)22(26-20)25-13-15-5-7-16(8-6-15)23(27)28-2/h3-11,14,30H,1,13H2,2H3,(H,25,26)/b21-4-.
What are the key properties of methyl 4-[[[3-cyano-4-(furan-3-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]amino]methyl]benzoate?
methyl 4-[[[3-cyano-4-(furan-3-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]amino]methyl]benzoate has a molecular weight of 417.49 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[3-cyano-4-(furan-3-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]amino]methyl]benzoate is sourced from PubChem (CID 143568690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).