dimethyl 6-amino-5-cyano-1-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

C31H23N5O6S — CID 168642675

IUPACdimethyl 6-amino-5-cyano-1-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc([N+](=O)[O-])cc2-c2nc(-c3ccccc3)cs2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C31H23N5O6S/c1-41-30(37)26-25(19-11-7-4-8-12-19)22(16-32)28(33)35(27(26)31(38)42-2)24-14-13-20(36(39)40)15-21(24)29-34-23(17-43-29)18-9-5-3-6-10-18/h3-15,17,25H,33H2,1-2H3
InChIKeyKAHLZNCEQGLEGR-UHFFFAOYSA-N
MW593.62 g/mol
LogP5.28
Rot. Bonds7

About dimethyl 6-amino-5-cyano-1-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168642675) has the molecular formula C31H23N5O6S and a molecular weight of 593.62 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168642675
Molecular FormulaC31H23N5O6S
Molecular Weight593.62 g/mol
Exact Mass593.14
IUPAC Namedimethyl 6-amino-5-cyano-1-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc([N+](=O)[O-])cc2-c2nc(-c3ccccc3)cs2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C31H23N5O6S/c1-41-30(37)26-25(19-11-7-4-8-12-19)22(16-32)28(33)35(27(26)31(38)42-2)24-14-13-20(36(39)40)15-21(24)29-34-23(17-43-29)18-9-5-3-6-10-18/h3-15,17,25H,33H2,1-2H3
InChIKeyKAHLZNCEQGLEGR-UHFFFAOYSA-N
XLogP5.28
TPSA161.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500593.62
LogP ≤ 55.28
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-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)phenyl]-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

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of 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) is dimethyl 6-amino-5-cyano-1-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc([N+](=O)[O-])cc2-c2nc(-c3ccccc3)cs2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is KAHLZNCEQGLEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N5O6S/c1-41-30(37)26-25(19-11-7-4-8-12-19)22(16-32)28(33)35(27(26)31(38)42-2)24-14-13-20(36(39)40)15-21(24)29-34-23(17-43-29)18-9-5-3-6-10-18/h3-15,17,25H,33H2,1-2H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 593.62 g/mol, XLogP of 5.28, 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-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168642675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).