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

C17H18N2O2S — CID 4228358

IUPACethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SC)=C(C#N)C1c1ccccc1
InChIInChI=1S/C17H18N2O2S/c1-4-21-17(20)14-11(2)19-16(22-3)13(10-18)15(14)12-8-6-5-7-9-12/h5-9,15,19H,4H2,1-3H3
InChIKeyMWAFUYZPEXGPIM-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.31
Rot. Bonds4

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

ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 4228358) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
PubChem CID4228358
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Nameethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SC)=C(C#N)C1c1ccccc1
InChIInChI=1S/C17H18N2O2S/c1-4-21-17(20)14-11(2)19-16(22-3)13(10-18)15(14)12-8-6-5-7-9-12/h5-9,15,19H,4H2,1-3H3
InChIKeyMWAFUYZPEXGPIM-UHFFFAOYSA-N
XLogP3.31
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-5-cyano-2-methyl-6-methylsulfanyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 51380859
prop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 3160938
ethyl (4R)-5-cyano-4-(4-fluorophenyl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 29093597
ethyl (4R)-5-cyano-4-(4-methoxycarbonylphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 1003309
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
(4R)-5-cyano-2-methyl-6-methylsulfanyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
CID 1121512
(4S)-5-cyano-2-methyl-6-methylsulfanyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
CID 1121515
ethyl (4R)-5-cyano-6-[(4-fluorophenyl)methylsulfanyl]-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 1005371
diethyl 2-methyl-4-phenyl-6-(phenylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19857279
ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 29178985
ethyl (4R)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 1398520
prop-2-enyl (4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28869272

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate (CID 4228358) is ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(C)NC(SC)=C(C#N)C1c1ccccc1.
What is the InChIKey of ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is MWAFUYZPEXGPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-4-21-17(20)14-11(2)19-16(22-3)13(10-18)15(14)12-8-6-5-7-9-12/h5-9,15,19H,4H2,1-3H3.
What are the key properties of ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 314.41 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 4228358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).