3-O-[(4-fluorophenyl)methyl] 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C25H20FN3O4S — CID 138593808

About 3-O-[(4-fluorophenyl)methyl] 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-[(4-fluorophenyl)methyl] 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 138593808) has the molecular formula C25H20FN3O4S and a molecular weight of 477.52 g/mol. Its IUPAC name is 3-O-[(4-fluorophenyl)methyl] 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-[(4-fluorophenyl)methyl] 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 138593808
• Molecular Formula: C25H20FN3O4S
• Molecular Weight: 477.52 g/mol
• Exact Mass: 477.12
• IUPAC Name: 3-O-[(4-fluorophenyl)methyl] 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(N)=C(C(=O)OCc2ccc(F)cc2)C1c1csc2c(C#N)cccc12
• InChI: InChI=1S/C25H20FN3O4S/c1-13-19(24(30)32-2)20(18-12-34-22-15(10-27)4-3-5-17(18)22)21(23(28)29-13)25(31)33-11-14-6-8-16(26)9-7-14/h3-9,12,20,29H,11,28H2,1-2H3
• InChIKey: NZEYOXJWVDEPEO-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 114.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.52
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-O-[(4-fluorophenyl)methyl] 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-[(4-fluorophenyl)methyl] 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 138593808) is 3-O-[(4-fluorophenyl)methyl] 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-[(4-fluorophenyl)methyl] 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-[(4-fluorophenyl)methyl] 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(N)=C(C(=O)OCc2ccc(F)cc2)C1c1csc2c(C#N)cccc12.

What is the InChIKey of 3-O-[(4-fluorophenyl)methyl] 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is NZEYOXJWVDEPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O4S/c1-13-19(24(30)32-2)20(18-12-34-22-15(10-27)4-3-5-17(18)22)21(23(28)29-13)25(31)33-11-14-6-8-16(26)9-7-14/h3-9,12,20,29H,11,28H2,1-2H3.

What are the key properties of 3-O-[(4-fluorophenyl)methyl] 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-[(4-fluorophenyl)methyl] 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 477.52 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[(4-fluorophenyl)methyl] 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 138593808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).