ethyl 5-cyano-6-cyclohex-2-en-1-ylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate

C26H25N3O2S — CID 146021168

IUPACethyl 5-cyano-6-cyclohex-2-en-1-ylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(SC2C=CCCC2)=C(C#N)C1c1cccnc1
InChIInChI=1S/C26H25N3O2S/c1-2-31-26(30)23-22(19-12-9-15-28-17-19)21(16-27)25(32-20-13-7-4-8-14-20)29-24(23)18-10-5-3-6-11-18/h3,5-7,9-13,15,17,20,22,29H,2,4,8,14H2,1H3
InChIKeyPKGKHWZZJLUWGB-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.32
Rot. Bonds6

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

ethyl 5-cyano-6-cyclohex-2-en-1-ylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 146021168) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is ethyl 5-cyano-6-cyclohex-2-en-1-ylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-cyclohex-2-en-1-ylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID146021168
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC Nameethyl 5-cyano-6-cyclohex-2-en-1-ylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(SC2C=CCCC2)=C(C#N)C1c1cccnc1
InChIInChI=1S/C26H25N3O2S/c1-2-31-26(30)23-22(19-12-9-15-28-17-19)21(16-27)25(32-20-13-7-4-8-14-20)29-24(23)18-10-5-3-6-11-18/h3,5-7,9-13,15,17,20,22,29H,2,4,8,14H2,1H3
InChIKeyPKGKHWZZJLUWGB-UHFFFAOYSA-N
XLogP5.32
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 5-cyano-6-cyclohex-2-en-1-ylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S)-5-cyano-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
CID 2365916
ethyl 5-cyano-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
CID 4645930
ethyl (4S)-5-cyano-6-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-2-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
CID 28869162
ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 4228358
ethyl (4R)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28665859
ethyl (4R)-5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 28869147
ethyl (4R)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28869132
ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 28869142
ethyl 6-amino-5-cyano-2-[(3-cyano-6-phenyl-2-pyridinyl)-sulfanylmethyl]-4-pyridin-3-yl-4H-pyran-3-carboxylate
CID 21157498
ethyl 2-amino-5-cyano-6-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate
CID 3241678
ethyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 98190825
ethyl (4S)-5-cyano-4-(2,3-dimethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28869112

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-cyclohex-2-en-1-ylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-cyclohex-2-en-1-ylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate (CID 146021168) is ethyl 5-cyano-6-cyclohex-2-en-1-ylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-cyclohex-2-en-1-ylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-cyclohex-2-en-1-ylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(SC2C=CCCC2)=C(C#N)C1c1cccnc1.
What is the InChIKey of ethyl 5-cyano-6-cyclohex-2-en-1-ylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is PKGKHWZZJLUWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-2-31-26(30)23-22(19-12-9-15-28-17-19)21(16-27)25(32-20-13-7-4-8-14-20)29-24(23)18-10-5-3-6-11-18/h3,5-7,9-13,15,17,20,22,29H,2,4,8,14H2,1H3.
What are the key properties of ethyl 5-cyano-6-cyclohex-2-en-1-ylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
ethyl 5-cyano-6-cyclohex-2-en-1-ylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 443.57 g/mol, XLogP of 5.32, 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-cyclohex-2-en-1-ylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 146021168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).