diethyl 1-(2-formamidoethylsulfanyl)-2,6-dimethyl-4,4-bis(3-nitrophenyl)pyridine-3,5-dicarboxylate

C28H30N4O9S — CID 19823387

IUPACdiethyl 1-(2-formamidoethylsulfanyl)-2,6-dimethyl-4,4-bis(3-nitrophenyl)pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(SCCNC=O)C(C)=C(C(=O)OCC)C1(c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H30N4O9S/c1-5-40-26(34)24-18(3)30(42-14-13-29-17-33)19(4)25(27(35)41-6-2)28(24,20-9-7-11-22(15-20)31(36)37)21-10-8-12-23(16-21)32(38)39/h7-12,15-17H,5-6,13-14H2,1-4H3,(H,29,33)
InChIKeyGHFDSWLYVZUXLN-UHFFFAOYSA-N
MW598.63 g/mol
LogP4.17
Rot. Bonds13

About diethyl 1-(2-formamidoethylsulfanyl)-2,6-dimethyl-4,4-bis(3-nitrophenyl)pyridine-3,5-dicarboxylate

diethyl 1-(2-formamidoethylsulfanyl)-2,6-dimethyl-4,4-bis(3-nitrophenyl)pyridine-3,5-dicarboxylate (PubChem CID 19823387) has the molecular formula C28H30N4O9S and a molecular weight of 598.63 g/mol. Its IUPAC name is diethyl 1-(2-formamidoethylsulfanyl)-2,6-dimethyl-4,4-bis(3-nitrophenyl)pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(2-formamidoethylsulfanyl)-2,6-dimethyl-4,4-bis(3-nitrophenyl)pyridine-3,5-dicarboxylate
PubChem CID19823387
Molecular FormulaC28H30N4O9S
Molecular Weight598.63 g/mol
Exact Mass598.17
IUPAC Namediethyl 1-(2-formamidoethylsulfanyl)-2,6-dimethyl-4,4-bis(3-nitrophenyl)pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(SCCNC=O)C(C)=C(C(=O)OCC)C1(c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H30N4O9S/c1-5-40-26(34)24-18(3)30(42-14-13-29-17-33)19(4)25(27(35)41-6-2)28(24,20-9-7-11-22(15-20)31(36)37)21-10-8-12-23(16-21)32(38)39/h7-12,15-17H,5-6,13-14H2,1-4H3,(H,29,33)
InChIKeyGHFDSWLYVZUXLN-UHFFFAOYSA-N
XLogP4.17
TPSA171.22 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.63
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4,6-trimethyl-4-(3-nitrophenyl)-1-[2-(2-phenylethylamino)ethyl]pyridine-3,5-dicarboxylic acid
CID 68952593
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
ethyl 3-(chloromethyl)-2-methyl-2-(3-nitrophenyl)cyclopropane-1-carboxylate
CID 22141336
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
ethyl 2-[2-(3-nitrophenyl)-1,3-dithiolan-2-yl]acetate
CID 164869115
sodium 1-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-yl]propane-1-sulfonic acid
CID 23666616
ethyl (5E)-4-hydroxy-5-[(3-nitrophenyl)methylidene]-2-oxopyrrole-3-carboxylate
CID 54712850
ethyl 4-nitro-2-(3-oxopropyl)benzoate
CID 134644320
ethyl 2,5-dimethyl-4-[2-(3-nitrophenoxy)acetyl]-1H-pyrrole-3-carboxylate
CID 7864989
ethyl 2-[3-fluoro-1-(3-nitrophenyl)cyclobutyl]acetate
CID 164869402
ethyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 2857186
1-[3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl]-4-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid
CID 70110986

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(2-formamidoethylsulfanyl)-2,6-dimethyl-4,4-bis(3-nitrophenyl)pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 1-(2-formamidoethylsulfanyl)-2,6-dimethyl-4,4-bis(3-nitrophenyl)pyridine-3,5-dicarboxylate (CID 19823387) is diethyl 1-(2-formamidoethylsulfanyl)-2,6-dimethyl-4,4-bis(3-nitrophenyl)pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-(2-formamidoethylsulfanyl)-2,6-dimethyl-4,4-bis(3-nitrophenyl)pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-(2-formamidoethylsulfanyl)-2,6-dimethyl-4,4-bis(3-nitrophenyl)pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N(SCCNC=O)C(C)=C(C(=O)OCC)C1(c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of diethyl 1-(2-formamidoethylsulfanyl)-2,6-dimethyl-4,4-bis(3-nitrophenyl)pyridine-3,5-dicarboxylate?
The InChIKey is GHFDSWLYVZUXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O9S/c1-5-40-26(34)24-18(3)30(42-14-13-29-17-33)19(4)25(27(35)41-6-2)28(24,20-9-7-11-22(15-20)31(36)37)21-10-8-12-23(16-21)32(38)39/h7-12,15-17H,5-6,13-14H2,1-4H3,(H,29,33).
What are the key properties of diethyl 1-(2-formamidoethylsulfanyl)-2,6-dimethyl-4,4-bis(3-nitrophenyl)pyridine-3,5-dicarboxylate?
diethyl 1-(2-formamidoethylsulfanyl)-2,6-dimethyl-4,4-bis(3-nitrophenyl)pyridine-3,5-dicarboxylate has a molecular weight of 598.63 g/mol, XLogP of 4.17, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(2-formamidoethylsulfanyl)-2,6-dimethyl-4,4-bis(3-nitrophenyl)pyridine-3,5-dicarboxylate is sourced from PubChem (CID 19823387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).