ethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate

C22H21N3O2S — CID 15050377

IUPACethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CSc2ccccc2)NC(C)=C(C#N)C1c1ccccn1
InChIInChI=1S/C22H21N3O2S/c1-3-27-22(26)21-19(14-28-16-9-5-4-6-10-16)25-15(2)17(13-23)20(21)18-11-7-8-12-24-18/h4-12,20,25H,3,14H2,1-2H3
InChIKeyRIDGEPPJNYUHMK-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.18
Rot. Bonds6

About ethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate

ethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 15050377) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is ethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID15050377
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Nameethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CSc2ccccc2)NC(C)=C(C#N)C1c1ccccn1
InChIInChI=1S/C22H21N3O2S/c1-3-27-22(26)21-19(14-28-16-9-5-4-6-10-16)25-15(2)17(13-23)20(21)18-11-7-8-12-24-18/h4-12,20,25H,3,14H2,1-2H3
InChIKeyRIDGEPPJNYUHMK-UHFFFAOYSA-N
XLogP4.18
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 2-methyl-4-phenyl-6-(phenylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19857279
2,6-dimethyl-4-pyridin-2-yl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 21293070
2-bromoethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 15050291
ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 4228358
ethyl 4-(2-benzylsulfanylphenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 13242104
ethyl (4R)-6-methyl-2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6976335
ethyl (4S)-5-cyano-6-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-2-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
CID 28869162
ethyl 4-(3-chlorophenyl)-5-cyano-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 19823417
ethyl 3-ethyl-6-methyl-4-pyridin-2-yl-1,4-dihydropyridazine-5-carboxylate
CID 70548839
ethyl 6-[(4-ethoxyphenyl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55463748
ethyl (4R)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 721479
4-(2-chlorophenyl)-5-cyano-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridine-2-carboxylic acid
CID 101086275

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate (CID 15050377) is ethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(CSc2ccccc2)NC(C)=C(C#N)C1c1ccccn1.
What is the InChIKey of ethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is RIDGEPPJNYUHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-3-27-22(26)21-19(14-28-16-9-5-4-6-10-16)25-15(2)17(13-23)20(21)18-11-7-8-12-24-18/h4-12,20,25H,3,14H2,1-2H3.
What are the key properties of ethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate?
ethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 391.50 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 15050377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).