ethyl 4-(3-chlorophenyl)-5-cyano-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate

C20H22ClN3O3S — CID 19823417

IUPACethyl 4-(3-chlorophenyl)-5-cyano-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CSCCNC=O)NC(C)=C(C#N)C1c1cccc(Cl)c1
InChIInChI=1S/C20H22ClN3O3S/c1-3-27-20(26)19-17(11-28-8-7-23-12-25)24-13(2)16(10-22)18(19)14-5-4-6-15(21)9-14/h4-6,9,12,18,24H,3,7-8,11H2,1-2H3,(H,23,25)
InChIKeyYSEIHMILBMBPMX-UHFFFAOYSA-N
MW419.93 g/mol
LogP3.12
Rot. Bonds9

About ethyl 4-(3-chlorophenyl)-5-cyano-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate

ethyl 4-(3-chlorophenyl)-5-cyano-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 19823417) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is ethyl 4-(3-chlorophenyl)-5-cyano-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chlorophenyl)-5-cyano-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID19823417
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC Nameethyl 4-(3-chlorophenyl)-5-cyano-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CSCCNC=O)NC(C)=C(C#N)C1c1cccc(Cl)c1
InChIInChI=1S/C20H22ClN3O3S/c1-3-27-20(26)19-17(11-28-8-7-23-12-25)24-13(2)16(10-22)18(19)14-5-4-6-15(21)9-14/h4-6,9,12,18,24H,3,7-8,11H2,1-2H3,(H,23,25)
InChIKeyYSEIHMILBMBPMX-UHFFFAOYSA-N
XLogP3.12
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-O-ethyl 5-O-methyl 4-(3-chlorophenyl)-2-(ethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19796502
ethyl 5-cyano-4-(2,4-dichlorophenyl)-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 70946345
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
3-O-ethyl 5-O-methyl 4-(2-fluoro-5-methylsulfanylphenyl)-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19823365
ethyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 792038
ethyl 2-amino-6-tert-butyl-4-(3-chlorophenyl)-5-cyano-4H-pyran-3-carboxylate
CID 110190831
[amino-[[4-(3-chlorophenyl)-3,5,6-tris(ethoxycarbonyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium chloride
CID 67867621
5-O-tert-butyl 3-O-ethyl 4-(3-chlorophenyl)-2-(2-formamidoethylsulfanyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate
CID 151643009
3-O-ethyl 5-O-methyl 2-(2-acetamidoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70041016
3-O-ethyl 5-O-prop-2-enyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3042518
diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 71739309
prop-2-enyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7013714

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chlorophenyl)-5-cyano-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 4-(3-chlorophenyl)-5-cyano-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate (CID 19823417) is ethyl 4-(3-chlorophenyl)-5-cyano-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-chlorophenyl)-5-cyano-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(3-chlorophenyl)-5-cyano-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(CSCCNC=O)NC(C)=C(C#N)C1c1cccc(Cl)c1.
What is the InChIKey of ethyl 4-(3-chlorophenyl)-5-cyano-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is YSEIHMILBMBPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-3-27-20(26)19-17(11-28-8-7-23-12-25)24-13(2)16(10-22)18(19)14-5-4-6-15(21)9-14/h4-6,9,12,18,24H,3,7-8,11H2,1-2H3,(H,23,25).
What are the key properties of ethyl 4-(3-chlorophenyl)-5-cyano-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
ethyl 4-(3-chlorophenyl)-5-cyano-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 419.93 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chlorophenyl)-5-cyano-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 19823417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).