dimethyl 6-amino-5-cyano-1-(3-nitro-5-pyridin-2-ylsulfanylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

C27H21N5O6S — CID 168643290

IUPACdimethyl 6-amino-5-cyano-1-(3-nitro-5-pyridin-2-ylsulfanylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Sc3ccccn3)cc([N+](=O)[O-])c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C27H21N5O6S/c1-37-26(33)23-22(16-8-4-3-5-9-16)20(15-28)25(29)31(24(23)27(34)38-2)17-12-18(32(35)36)14-19(13-17)39-21-10-6-7-11-30-21/h3-14,22H,29H2,1-2H3
InChIKeyORZZUKKJMSXDHX-UHFFFAOYSA-N
MW543.56 g/mol
LogP4.04
Rot. Bonds7

About dimethyl 6-amino-5-cyano-1-(3-nitro-5-pyridin-2-ylsulfanylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-(3-nitro-5-pyridin-2-ylsulfanylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643290) has the molecular formula C27H21N5O6S and a molecular weight of 543.56 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-(3-nitro-5-pyridin-2-ylsulfanylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-(3-nitro-5-pyridin-2-ylsulfanylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168643290
Molecular FormulaC27H21N5O6S
Molecular Weight543.56 g/mol
Exact Mass543.12
IUPAC Namedimethyl 6-amino-5-cyano-1-(3-nitro-5-pyridin-2-ylsulfanylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Sc3ccccn3)cc([N+](=O)[O-])c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C27H21N5O6S/c1-37-26(33)23-22(16-8-4-3-5-9-16)20(15-28)25(29)31(24(23)27(34)38-2)17-12-18(32(35)36)14-19(13-17)39-21-10-6-7-11-30-21/h3-14,22H,29H2,1-2H3
InChIKeyORZZUKKJMSXDHX-UHFFFAOYSA-N
XLogP4.04
TPSA161.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.56
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze dimethyl 6-amino-5-cyano-1-(3-nitro-5-pyridin-2-ylsulfanylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 6-amino-5-cyano-1-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644375
dimethyl 6-amino-5-cyano-1-(4-iodo-3-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641584
dimethyl 6-amino-5-cyano-1-(3,5-diiodophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643021
dimethyl 6-amino-5-cyano-1-(3,5-dibromo-4-hydroxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641590
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644691
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
dimethyl 6-amino-5-cyano-1-(3-cyano-4-methylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641109
dimethyl 6-amino-5-cyano-1-(4-hydroxy-3,5-diphenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645089
dimethyl 6-amino-5-cyano-1-(4-hydroxy-2-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645826
dimethyl 6-amino-5-cyano-1-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642675
dimethyl 6-amino-5-cyano-1-(3-methylbenzimidazol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641624

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-(3-nitro-5-pyridin-2-ylsulfanylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-(3-nitro-5-pyridin-2-ylsulfanylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168643290) is dimethyl 6-amino-5-cyano-1-(3-nitro-5-pyridin-2-ylsulfanylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-(3-nitro-5-pyridin-2-ylsulfanylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-(3-nitro-5-pyridin-2-ylsulfanylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(Sc3ccccn3)cc([N+](=O)[O-])c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-(3-nitro-5-pyridin-2-ylsulfanylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is ORZZUKKJMSXDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O6S/c1-37-26(33)23-22(16-8-4-3-5-9-16)20(15-28)25(29)31(24(23)27(34)38-2)17-12-18(32(35)36)14-19(13-17)39-21-10-6-7-11-30-21/h3-14,22H,29H2,1-2H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-(3-nitro-5-pyridin-2-ylsulfanylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-(3-nitro-5-pyridin-2-ylsulfanylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 543.56 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-(3-nitro-5-pyridin-2-ylsulfanylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).