ethyl 4-(2-benzylsulfanylphenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

C24H24N2O2S — CID 13242104

IUPACethyl 4-(2-benzylsulfanylphenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C#N)C1c1ccccc1SCc1ccccc1
InChIInChI=1S/C24H24N2O2S/c1-4-28-24(27)22-17(3)26-16(2)20(14-25)23(22)19-12-8-9-13-21(19)29-15-18-10-6-5-7-11-18/h5-13,23,26H,4,15H2,1-3H3
InChIKeyBIYBTOSUNZUXNU-UHFFFAOYSA-N
MW404.54 g/mol
LogP5.30
Rot. Bonds6

About ethyl 4-(2-benzylsulfanylphenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

ethyl 4-(2-benzylsulfanylphenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 13242104) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is ethyl 4-(2-benzylsulfanylphenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-benzylsulfanylphenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID13242104
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC Nameethyl 4-(2-benzylsulfanylphenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C#N)C1c1ccccc1SCc1ccccc1
InChIInChI=1S/C24H24N2O2S/c1-4-28-24(27)22-17(3)26-16(2)20(14-25)23(22)19-12-8-9-13-21(19)29-15-18-10-6-5-7-11-18/h5-13,23,26H,4,15H2,1-3H3
InChIKeyBIYBTOSUNZUXNU-UHFFFAOYSA-N
XLogP5.30
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(2-benzylsulfanylphenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 13121190
ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 4228358
4-(2-chlorophenyl)-5-cyano-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridine-2-carboxylic acid
CID 101086275
ethyl (4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 1316472
benzyl (4S)-4-(2-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 1314748
ethyl 3-benzylsulfanyl-4-cyanobenzoate
CID 138520414
ethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate
CID 15050377
butyl 2-methyl-4-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 13242017
ethyl 5-cyano-4-[2-(4-fluorophenyl)-1,3-benzothiazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 15676503
ethyl 6-amino-5-cyano-4-(2-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390755
benzyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 1050735
ethyl (4R)-5-cyano-6-[(4-fluorophenyl)methylsulfanyl]-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 1005371

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-benzylsulfanylphenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 4-(2-benzylsulfanylphenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 13242104) is ethyl 4-(2-benzylsulfanylphenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-benzylsulfanylphenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(2-benzylsulfanylphenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(C)NC(C)=C(C#N)C1c1ccccc1SCc1ccccc1.
What is the InChIKey of ethyl 4-(2-benzylsulfanylphenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is BIYBTOSUNZUXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S/c1-4-28-24(27)22-17(3)26-16(2)20(14-25)23(22)19-12-8-9-13-21(19)29-15-18-10-6-5-7-11-18/h5-13,23,26H,4,15H2,1-3H3.
What are the key properties of ethyl 4-(2-benzylsulfanylphenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
ethyl 4-(2-benzylsulfanylphenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 404.54 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-benzylsulfanylphenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 13242104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).