3-O-ethyl 5-O-methyl 2-(2-aminoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate

C20H23N3O6S — CID 10071515

IUPAC3-O-ethyl 5-O-methyl 2-(2-aminoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(CSCCN)nc(C)c(C(=O)OC)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O6S/c1-4-29-20(25)18-15(11-30-9-8-21)22-12(2)16(19(24)28-3)17(18)13-6-5-7-14(10-13)23(26)27/h5-7,10H,4,8-9,11,21H2,1-3H3
InChIKeyULXWQPRUTMGQQT-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.12
Rot. Bonds9

About 3-O-ethyl 5-O-methyl 2-(2-aminoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 2-(2-aminoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate (PubChem CID 10071515) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-(2-aminoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 2-(2-aminoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
PubChem CID10071515
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Name3-O-ethyl 5-O-methyl 2-(2-aminoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(CSCCN)nc(C)c(C(=O)OC)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O6S/c1-4-29-20(25)18-15(11-30-9-8-21)22-12(2)16(19(24)28-3)17(18)13-6-5-7-14(10-13)23(26)27/h5-7,10H,4,8-9,11,21H2,1-3H3
InChIKeyULXWQPRUTMGQQT-UHFFFAOYSA-N
XLogP3.12
TPSA134.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

diethyl 4-(3-chlorophenyl)-2-methyl-6-[2-(propan-2-ylamino)ethylsulfanylmethyl]pyridine-3,5-dicarboxylate
CID 54483465
ethyl 2-(chloromethyl)-5-cyano-6-methyl-4-(3-nitrophenyl)pyridine-3-carboxylate
CID 19857278
bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 14686765
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
5-O-methyl 3-O-(oxolan-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 22898671
3-O-ethyl 5-O-methyl 2-(2-aminoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3080993
5-O-methyl 3-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 13219230
5-O-ethyl 3-O-methyl 2-(bromomethyl)-4-(4-nitrophenyl)-6-phenylpyridine-3,5-dicarboxylate
CID 4738285
3-O-(2-methoxyethyl) 5-O-(3-phenylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 139592469
di(hexan-3-yloxy)-hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]phosphanium
CID 56624238
ethyl 2-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495
ethyl 4-methyl-2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 47061933

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 2-(2-aminoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 2-(2-aminoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate (CID 10071515) is 3-O-ethyl 5-O-methyl 2-(2-aminoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 2-(2-aminoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 2-(2-aminoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate is CCOC(=O)c1c(CSCCN)nc(C)c(C(=O)OC)c1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-ethyl 5-O-methyl 2-(2-aminoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate?
The InChIKey is ULXWQPRUTMGQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-4-29-20(25)18-15(11-30-9-8-21)22-12(2)16(19(24)28-3)17(18)13-6-5-7-14(10-13)23(26)27/h5-7,10H,4,8-9,11,21H2,1-3H3.
What are the key properties of 3-O-ethyl 5-O-methyl 2-(2-aminoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 2-(2-aminoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate has a molecular weight of 433.49 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl 2-(2-aminoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate is sourced from PubChem (CID 10071515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).