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

C22H21N3O2S — CID 2905912

IUPACethyl 5-cyano-6-ethylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(SCC)=C(C#N)C1c1cccnc1
InChIInChI=1S/C22H21N3O2S/c1-3-27-22(26)19-18(16-11-8-12-24-14-16)17(13-23)21(28-4-2)25-20(19)15-9-6-5-7-10-15/h5-12,14,18,25H,3-4H2,1-2H3
InChIKeyFXKRUHFBWXBHRN-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.23
Rot. Bonds6

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

ethyl 5-cyano-6-ethylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 2905912) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is ethyl 5-cyano-6-ethylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-ethylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID2905912
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Nameethyl 5-cyano-6-ethylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(SCC)=C(C#N)C1c1cccnc1
InChIInChI=1S/C22H21N3O2S/c1-3-27-22(26)19-18(16-11-8-12-24-14-16)17(13-23)21(28-4-2)25-20(19)15-9-6-5-7-10-15/h5-12,14,18,25H,3-4H2,1-2H3
InChIKeyFXKRUHFBWXBHRN-UHFFFAOYSA-N
XLogP4.23
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 ≤ 54.23
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-ethylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-ethylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate (CID 2905912) is ethyl 5-cyano-6-ethylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-ethylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-ethylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(SCC)=C(C#N)C1c1cccnc1.
What is the InChIKey of ethyl 5-cyano-6-ethylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is FXKRUHFBWXBHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-3-27-22(26)19-18(16-11-8-12-24-14-16)17(13-23)21(28-4-2)25-20(19)15-9-6-5-7-10-15/h5-12,14,18,25H,3-4H2,1-2H3.
What are the key properties of ethyl 5-cyano-6-ethylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
ethyl 5-cyano-6-ethylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 391.50 g/mol, XLogP of 4.23, 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-ethylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 2905912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).