5-O-(2-cyanoethyl) 3-O-(3-thiophen-2-ylpropyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C25H25ClN2O4S — CID 174407323

IUPAC5-O-(2-cyanoethyl) 3-O-(3-thiophen-2-ylpropyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCCC#N)C(c2cccc(Cl)c2)C(C(=O)OCCCc2cccs2)=C(C)N1
InChIInChI=1S/C25H25ClN2O4S/c1-16-21(24(29)31-12-4-9-20-10-5-14-33-20)23(18-7-3-8-19(26)15-18)22(17(2)28-16)25(30)32-13-6-11-27/h3,5,7-8,10,14-15,23,28H,4,6,9,12-13H2,1-2H3
InChIKeyZYLJSRPSFDPECL-UHFFFAOYSA-N
MW485.01 g/mol
LogP5.27
Rot. Bonds9

About 5-O-(2-cyanoethyl) 3-O-(3-thiophen-2-ylpropyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-(2-cyanoethyl) 3-O-(3-thiophen-2-ylpropyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 174407323) has the molecular formula C25H25ClN2O4S and a molecular weight of 485.01 g/mol. Its IUPAC name is 5-O-(2-cyanoethyl) 3-O-(3-thiophen-2-ylpropyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-(2-cyanoethyl) 3-O-(3-thiophen-2-ylpropyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID174407323
Molecular FormulaC25H25ClN2O4S
Molecular Weight485.01 g/mol
Exact Mass484.12
IUPAC Name5-O-(2-cyanoethyl) 3-O-(3-thiophen-2-ylpropyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCCC#N)C(c2cccc(Cl)c2)C(C(=O)OCCCc2cccs2)=C(C)N1
InChIInChI=1S/C25H25ClN2O4S/c1-16-21(24(29)31-12-4-9-20-10-5-14-33-20)23(18-7-3-8-19(26)15-18)22(17(2)28-16)25(30)32-13-6-11-27/h3,5,7-8,10,14-15,23,28H,4,6,9,12-13H2,1-2H3
InChIKeyZYLJSRPSFDPECL-UHFFFAOYSA-N
XLogP5.27
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.01
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-O-(2-cyanoethyl) 3-O-(4,4-diphenylbutyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70119641
5-O-benzhydryl 3-O-(2-cyanoethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70120843
3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19734465
2-cyanoethyl 5-[(1-benzylpiperidin-4-yl)carbamoyl]-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 18318259
5-(2-cyanoethoxycarbonyl)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 151340647
2-cyanoethyl 4-(3-chlorophenyl)-6-ethyl-2-methyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 70156853
5-O-(2-cyanoethyl) 3-O-(3,3-diphenylpropyl) 4-(3-chlorophenyl)-2-(2-hydroxyethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70121026
2-methoxyethyl (4S)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7111647
2-cyanoethyl 5-cyano-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 163167734
2-cyanoethyl (4S)-5-[hydroxy(oxido)amino]-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 163153662
2-cyanoethyl (4R)-5-[hydroxy(oxido)amino]-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 163153664
3-O-(2-cyanoethyl) 5-O-(methoxymethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 86748548

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-cyanoethyl) 3-O-(3-thiophen-2-ylpropyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-(2-cyanoethyl) 3-O-(3-thiophen-2-ylpropyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 174407323) is 5-O-(2-cyanoethyl) 3-O-(3-thiophen-2-ylpropyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-(2-cyanoethyl) 3-O-(3-thiophen-2-ylpropyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-(2-cyanoethyl) 3-O-(3-thiophen-2-ylpropyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCCC#N)C(c2cccc(Cl)c2)C(C(=O)OCCCc2cccs2)=C(C)N1.
What is the InChIKey of 5-O-(2-cyanoethyl) 3-O-(3-thiophen-2-ylpropyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ZYLJSRPSFDPECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4S/c1-16-21(24(29)31-12-4-9-20-10-5-14-33-20)23(18-7-3-8-19(26)15-18)22(17(2)28-16)25(30)32-13-6-11-27/h3,5,7-8,10,14-15,23,28H,4,6,9,12-13H2,1-2H3.
What are the key properties of 5-O-(2-cyanoethyl) 3-O-(3-thiophen-2-ylpropyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-(2-cyanoethyl) 3-O-(3-thiophen-2-ylpropyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 485.01 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-cyanoethyl) 3-O-(3-thiophen-2-ylpropyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 174407323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).