ethyl 5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbodithioate

C22H20N2S4 — CID 143885804

IUPACethyl 5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbodithioate
SMILESC=CCSC1=C(C#N)C(c2cccs2)C(C(=S)SCC)=C(c2ccccc2)N1
InChIInChI=1S/C22H20N2S4/c1-3-12-28-21-16(14-23)18(17-11-8-13-27-17)19(22(25)26-4-2)20(24-21)15-9-6-5-7-10-15/h3,5-11,13,18,24H,1,4,12H2,2H3
InChIKeyHBLHOWSAGUCMSM-UHFFFAOYSA-N
MW440.68 g/mol
LogP6.58
Rot. Bonds7

About ethyl 5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbodithioate

ethyl 5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbodithioate (PubChem CID 143885804) has the molecular formula C22H20N2S4 and a molecular weight of 440.68 g/mol. Its IUPAC name is ethyl 5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbodithioate.

Molecular Properties

Compound Nameethyl 5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbodithioate
PubChem CID143885804
Molecular FormulaC22H20N2S4
Molecular Weight440.68 g/mol
Exact Mass440.05
IUPAC Nameethyl 5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbodithioate
SMILESC=CCSC1=C(C#N)C(c2cccs2)C(C(=S)SCC)=C(c2ccccc2)N1
InChIInChI=1S/C22H20N2S4/c1-3-12-28-21-16(14-23)18(17-11-8-13-27-17)19(22(25)26-4-2)20(24-21)15-9-6-5-7-10-15/h3,5-11,13,18,24H,1,4,12H2,2H3
InChIKeyHBLHOWSAGUCMSM-UHFFFAOYSA-N
XLogP6.58
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.68
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R)-5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 28869147
ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 28869142
prop-2-enyl (4S)-5-cyano-2-methyl-6-phenacylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 28559856
prop-2-enyl (4R)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 28593843
5-cyano-6-ethylsulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 2841066
ethyl (4R)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(3-methylthiophen-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28869139
6-benzylsulfanyl-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 2835601
methyl 2-[[3-cyano-6-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 2835613
prop-2-enyl (4R)-5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 28559761
ethyl (4R)-5-cyano-6-[(4-fluorophenyl)methylsulfanyl]-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 1005371
ethyl (4S)-5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 29020538
ethyl N-[2-[[3-cyano-6-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]carbamate
CID 11838553

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbodithioate?
The IUPAC name of ethyl 5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbodithioate (CID 143885804) is ethyl 5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbodithioate.
What is the SMILES notation for ethyl 5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbodithioate?
The canonical SMILES for ethyl 5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbodithioate is C=CCSC1=C(C#N)C(c2cccs2)C(C(=S)SCC)=C(c2ccccc2)N1.
What is the InChIKey of ethyl 5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbodithioate?
The InChIKey is HBLHOWSAGUCMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2S4/c1-3-12-28-21-16(14-23)18(17-11-8-13-27-17)19(22(25)26-4-2)20(24-21)15-9-6-5-7-10-15/h3,5-11,13,18,24H,1,4,12H2,2H3.
What are the key properties of ethyl 5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbodithioate?
ethyl 5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbodithioate has a molecular weight of 440.68 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbodithioate is sourced from PubChem (CID 143885804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).