methyl 4-[2-amino-6-benzylsulfanyl-3-cyano-5-(methyliminomethyl)-4-pyridinyl]benzoate

C23H20N4O2S — CID 163542495

IUPACmethyl 4-[2-amino-6-benzylsulfanyl-3-cyano-5-(methyliminomethyl)-4-pyridinyl]benzoate
SMILESC/N=C/c1c(SCc2ccccc2)nc(N)c(C#N)c1-c1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H20N4O2S/c1-26-13-19-20(16-8-10-17(11-9-16)23(28)29-2)18(12-24)21(25)27-22(19)30-14-15-6-4-3-5-7-15/h3-11,13H,14H2,1-2H3,(H2,25,27)/b26-13+
InChIKeyFCHAWABFGBTYHS-LGJNPRDNSA-N
MW416.51 g/mol
LogP4.33
Rot. Bonds6

About methyl 4-[2-amino-6-benzylsulfanyl-3-cyano-5-(methyliminomethyl)-4-pyridinyl]benzoate

methyl 4-[2-amino-6-benzylsulfanyl-3-cyano-5-(methyliminomethyl)-4-pyridinyl]benzoate (PubChem CID 163542495) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is methyl 4-[2-amino-6-benzylsulfanyl-3-cyano-5-(methyliminomethyl)-4-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-amino-6-benzylsulfanyl-3-cyano-5-(methyliminomethyl)-4-pyridinyl]benzoate
PubChem CID163542495
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Namemethyl 4-[2-amino-6-benzylsulfanyl-3-cyano-5-(methyliminomethyl)-4-pyridinyl]benzoate
SMILESC/N=C/c1c(SCc2ccccc2)nc(N)c(C#N)c1-c1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H20N4O2S/c1-26-13-19-20(16-8-10-17(11-9-16)23(28)29-2)18(12-24)21(25)27-22(19)30-14-15-6-4-3-5-7-15/h3-11,13H,14H2,1-2H3,(H2,25,27)/b26-13+
InChIKeyFCHAWABFGBTYHS-LGJNPRDNSA-N
XLogP4.33
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-benzylsulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176710001
2-amino-6-benzylsulfanyl-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176710171
methyl 4-[(4-amino-5-cyano-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzoate
CID 100775962
methyl 4-amino-6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate
CID 44623229
methyl 4-[2-amino-6-(3-chlorophenyl)sulfanyl-3,5-dicyano-4-pyridinyl]benzoate
CID 11611503
methyl 4-[2-amino-6-(4-chlorophenyl)-3-cyano-5-methyl-4-pyridinyl]benzoate
CID 3315540
methyl 4-[2-amino-6-(4-bromophenyl)-3-cyano-5-methyl-4-pyridinyl]benzoate
CID 3345016
2-amino-6-benzylsulfanyl-4-[4-[2-(dimethylamino)ethoxy]phenyl]pyridine-3,5-dicarbonitrile
CID 68706205
2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 53270249
4-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 23007756
2-amino-6-benzylsulfanyl-4-ethylpyridine-3,5-dicarbonitrile
CID 745538
4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile
CID 135005337

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-amino-6-benzylsulfanyl-3-cyano-5-(methyliminomethyl)-4-pyridinyl]benzoate?
The IUPAC name of methyl 4-[2-amino-6-benzylsulfanyl-3-cyano-5-(methyliminomethyl)-4-pyridinyl]benzoate (CID 163542495) is methyl 4-[2-amino-6-benzylsulfanyl-3-cyano-5-(methyliminomethyl)-4-pyridinyl]benzoate.
What is the SMILES notation for methyl 4-[2-amino-6-benzylsulfanyl-3-cyano-5-(methyliminomethyl)-4-pyridinyl]benzoate?
The canonical SMILES for methyl 4-[2-amino-6-benzylsulfanyl-3-cyano-5-(methyliminomethyl)-4-pyridinyl]benzoate is C/N=C/c1c(SCc2ccccc2)nc(N)c(C#N)c1-c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[2-amino-6-benzylsulfanyl-3-cyano-5-(methyliminomethyl)-4-pyridinyl]benzoate?
The InChIKey is FCHAWABFGBTYHS-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-26-13-19-20(16-8-10-17(11-9-16)23(28)29-2)18(12-24)21(25)27-22(19)30-14-15-6-4-3-5-7-15/h3-11,13H,14H2,1-2H3,(H2,25,27)/b26-13+.
What are the key properties of methyl 4-[2-amino-6-benzylsulfanyl-3-cyano-5-(methyliminomethyl)-4-pyridinyl]benzoate?
methyl 4-[2-amino-6-benzylsulfanyl-3-cyano-5-(methyliminomethyl)-4-pyridinyl]benzoate has a molecular weight of 416.51 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-amino-6-benzylsulfanyl-3-cyano-5-(methyliminomethyl)-4-pyridinyl]benzoate is sourced from PubChem (CID 163542495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).