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

C32H25N5O7S — CID 168644039

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

dimethyl 6-amino-5-cyano-1-[3-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644039) has the molecular formula C32H25N5O7S and a molecular weight of 623.65 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[3-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 6-amino-5-cyano-1-[3-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
• PubChem CID: 168644039
• Molecular Formula: C32H25N5O7S
• Molecular Weight: 623.65 g/mol
• Exact Mass: 623.15
• IUPAC Name: dimethyl 6-amino-5-cyano-1-[3-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)N(c2cccc(-c3nc(-c4ccc(OC)c([N+](=O)[O-])c4)cs3)c2)C(N)=C(C#N)C1c1ccccc1
• InChI: InChI=1S/C32H25N5O7S/c1-42-25-13-12-19(15-24(25)37(40)41)23-17-45-30(35-23)20-10-7-11-21(14-20)36-28(32(39)44-3)27(31(38)43-2)26(22(16-33)29(36)34)18-8-5-4-6-9-18/h4-15,17,26H,34H2,1-3H3
• InChIKey: TUYZLNMGVMIBBC-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 170.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	623.65
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[3-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The IUPAC name of dimethyl 6-amino-5-cyano-1-[3-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168644039) is dimethyl 6-amino-5-cyano-1-[3-[4-(4-methoxy-3-nitrophenyl)-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-[3-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The canonical SMILES for dimethyl 6-amino-5-cyano-1-[3-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(-c3nc(-c4ccc(OC)c([N+](=O)[O-])c4)cs3)c2)C(N)=C(C#N)C1c1ccccc1.

What is the InChIKey of dimethyl 6-amino-5-cyano-1-[3-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The InChIKey is TUYZLNMGVMIBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N5O7S/c1-42-25-13-12-19(15-24(25)37(40)41)23-17-45-30(35-23)20-10-7-11-21(14-20)36-28(32(39)44-3)27(31(38)43-2)26(22(16-33)29(36)34)18-8-5-4-6-9-18/h4-15,17,26H,34H2,1-3H3.

What are the key properties of dimethyl 6-amino-5-cyano-1-[3-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

dimethyl 6-amino-5-cyano-1-[3-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 623.65 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 6-amino-5-cyano-1-[3-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).