ethyl 5-cyano-6-methylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate

C21H19N3O2S — CID 4069898

IUPACethyl 5-cyano-6-methylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(SC)=C(C#N)C1c1cccnc1
InChIInChI=1S/C21H19N3O2S/c1-3-26-21(25)18-17(15-10-7-11-23-13-15)16(12-22)20(27-2)24-19(18)14-8-5-4-6-9-14/h4-11,13,17,24H,3H2,1-2H3
InChIKeyOXPGEJRXDFPKAV-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.84
Rot. Bonds5

About ethyl 5-cyano-6-methylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate

ethyl 5-cyano-6-methylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 4069898) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is ethyl 5-cyano-6-methylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-methylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID4069898
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Nameethyl 5-cyano-6-methylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(SC)=C(C#N)C1c1cccnc1
InChIInChI=1S/C21H19N3O2S/c1-3-26-21(25)18-17(15-10-7-11-23-13-15)16(12-22)20(27-2)24-19(18)14-8-5-4-6-9-14/h4-11,13,17,24H,3H2,1-2H3
InChIKeyOXPGEJRXDFPKAV-UHFFFAOYSA-N
XLogP3.84
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-methylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-methylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate (CID 4069898) is ethyl 5-cyano-6-methylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-methylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-methylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(SC)=C(C#N)C1c1cccnc1.
What is the InChIKey of ethyl 5-cyano-6-methylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is OXPGEJRXDFPKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-3-26-21(25)18-17(15-10-7-11-23-13-15)16(12-22)20(27-2)24-19(18)14-8-5-4-6-9-14/h4-11,13,17,24H,3H2,1-2H3.
What are the key properties of ethyl 5-cyano-6-methylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
ethyl 5-cyano-6-methylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 377.47 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-methylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 4069898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).