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

C27H22FN3O4S — CID 138593898

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

3-O-[(4-fluorophenyl)methyl] 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-cyclopropyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 138593898) has the molecular formula C27H22FN3O4S and a molecular weight of 503.56 g/mol. Its IUPAC name is 3-O-[(4-fluorophenyl)methyl] 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-cyclopropyl-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-cyclopropyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 138593898
• Molecular Formula: C27H22FN3O4S
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.13
• IUPAC Name: 3-O-[(4-fluorophenyl)methyl] 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-cyclopropyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C2CC2)NC(N)=C(C(=O)OCc2ccc(F)cc2)C1c1csc2c(C#N)cccc12
• InChI: InChI=1S/C27H22FN3O4S/c1-34-26(32)21-20(19-13-36-24-16(11-29)3-2-4-18(19)24)22(25(30)31-23(21)15-7-8-15)27(33)35-12-14-5-9-17(28)10-6-14/h2-6,9-10,13,15,20,31H,7-8,12,30H2,1H3
• InChIKey: KTILKXDMPXXHTL-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 114.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	4.35
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-cyclopropyl-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-cyclopropyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 138593898) is 3-O-[(4-fluorophenyl)methyl] 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-cyclopropyl-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-cyclopropyl-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-cyclopropyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C2CC2)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-cyclopropyl-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is KTILKXDMPXXHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O4S/c1-34-26(32)21-20(19-13-36-24-16(11-29)3-2-4-18(19)24)22(25(30)31-23(21)15-7-8-15)27(33)35-12-14-5-9-17(28)10-6-14/h2-6,9-10,13,15,20,31H,7-8,12,30H2,1H3.

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

3-O-[(4-fluorophenyl)methyl] 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-cyclopropyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 503.56 g/mol, XLogP of 4.35, 6 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-cyclopropyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 138593898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).