ethyl 4-benzoyl-2-(methyliminomethylamino)-5-methylsulfanyl-6-(2-phenylethyl)pyridine-3-carboxylate

C26H27N3O3S — CID 134870219

IUPACethyl 4-benzoyl-2-(methyliminomethylamino)-5-methylsulfanyl-6-(2-phenylethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(N/C=N/C)nc(CCc2ccccc2)c(SC)c1C(=O)c1ccccc1
InChIInChI=1S/C26H27N3O3S/c1-4-32-26(31)22-21(23(30)19-13-9-6-10-14-19)24(33-3)20(29-25(22)28-17-27-2)16-15-18-11-7-5-8-12-18/h5-14,17H,4,15-16H2,1-3H3,(H,27,28,29)
InChIKeyBTQIGTJEROJZNM-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.07
Rot. Bonds10

About ethyl 4-benzoyl-2-(methyliminomethylamino)-5-methylsulfanyl-6-(2-phenylethyl)pyridine-3-carboxylate

ethyl 4-benzoyl-2-(methyliminomethylamino)-5-methylsulfanyl-6-(2-phenylethyl)pyridine-3-carboxylate (PubChem CID 134870219) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is ethyl 4-benzoyl-2-(methyliminomethylamino)-5-methylsulfanyl-6-(2-phenylethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzoyl-2-(methyliminomethylamino)-5-methylsulfanyl-6-(2-phenylethyl)pyridine-3-carboxylate
PubChem CID134870219
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Nameethyl 4-benzoyl-2-(methyliminomethylamino)-5-methylsulfanyl-6-(2-phenylethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(N/C=N/C)nc(CCc2ccccc2)c(SC)c1C(=O)c1ccccc1
InChIInChI=1S/C26H27N3O3S/c1-4-32-26(31)22-21(23(30)19-13-9-6-10-14-19)24(33-3)20(29-25(22)28-17-27-2)16-15-18-11-7-5-8-12-18/h5-14,17H,4,15-16H2,1-3H3,(H,27,28,29)
InChIKeyBTQIGTJEROJZNM-UHFFFAOYSA-N
XLogP5.07
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4,5-dimethyl-2-(methyliminomethylamino)-6-(2-phenylethyl)pyridine-3-carboxylate
CID 134870193
diethyl 3-(2-phenylethyl)-1,2-oxazole-4,5-dicarboxylate
CID 146164028
ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 10451241
ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate
CID 39847946
ethyl 3-(benzylamino)-5-methyl-1H-pyrazole-4-carboxylate
CID 852511
CID 158970570
CID 158970570
ethyl 4-benzoyl-1H-imidazole-5-carboxylate
CID 966467
triethyl 5-(2-phenylethyl)furan-2,3,4-tricarboxylate
CID 15812358
ethyl 3-oxo-5-(2-phenylethyl)-1,2-dihydropyrazole-4-carboxylate
CID 11129045
ethyl 3-benzoyl-5-methyl-1,2-oxazole-4-carboxylate
CID 102300604
ethyl (Z)-3-phenylpent-3-enoate
CID 134988020
diethyl 3,6-bis(benzylamino)pyrazine-2,5-dicarboxylate
CID 15404215

Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzoyl-2-(methyliminomethylamino)-5-methylsulfanyl-6-(2-phenylethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 4-benzoyl-2-(methyliminomethylamino)-5-methylsulfanyl-6-(2-phenylethyl)pyridine-3-carboxylate (CID 134870219) is ethyl 4-benzoyl-2-(methyliminomethylamino)-5-methylsulfanyl-6-(2-phenylethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-benzoyl-2-(methyliminomethylamino)-5-methylsulfanyl-6-(2-phenylethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-benzoyl-2-(methyliminomethylamino)-5-methylsulfanyl-6-(2-phenylethyl)pyridine-3-carboxylate is CCOC(=O)c1c(N/C=N/C)nc(CCc2ccccc2)c(SC)c1C(=O)c1ccccc1.
What is the InChIKey of ethyl 4-benzoyl-2-(methyliminomethylamino)-5-methylsulfanyl-6-(2-phenylethyl)pyridine-3-carboxylate?
The InChIKey is BTQIGTJEROJZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-4-32-26(31)22-21(23(30)19-13-9-6-10-14-19)24(33-3)20(29-25(22)28-17-27-2)16-15-18-11-7-5-8-12-18/h5-14,17H,4,15-16H2,1-3H3,(H,27,28,29).
What are the key properties of ethyl 4-benzoyl-2-(methyliminomethylamino)-5-methylsulfanyl-6-(2-phenylethyl)pyridine-3-carboxylate?
ethyl 4-benzoyl-2-(methyliminomethylamino)-5-methylsulfanyl-6-(2-phenylethyl)pyridine-3-carboxylate has a molecular weight of 461.59 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzoyl-2-(methyliminomethylamino)-5-methylsulfanyl-6-(2-phenylethyl)pyridine-3-carboxylate is sourced from PubChem (CID 134870219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).