prop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate

C19H19N3O3S — CID 3160938

IUPACprop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1ccccc1
InChIInChI=1S/C19H19N3O3S/c1-3-9-25-19(24)16-12(2)22-18(26-11-15(21)23)14(10-20)17(16)13-7-5-4-6-8-13/h3-8,17,22H,1,9,11H2,2H3,(H2,21,23)
InChIKeyCJDMOIJFLXDRSX-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.33
Rot. Bonds7

About prop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate

prop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 3160938) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is prop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
PubChem CID3160938
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Nameprop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1ccccc1
InChIInChI=1S/C19H19N3O3S/c1-3-9-25-19(24)16-12(2)22-18(26-11-15(21)23)14(10-20)17(16)13-7-5-4-6-8-13/h3-8,17,22H,1,9,11H2,2H3,(H2,21,23)
InChIKeyCJDMOIJFLXDRSX-UHFFFAOYSA-N
XLogP2.33
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28869272
prop-2-enyl 5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 23833523
prop-2-enyl (4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28868935
prop-2-enyl (4S)-6-(2-anilino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 28869292
prop-2-enyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-oxo-2-(N-phenylanilino)ethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 4921927
prop-2-enyl (4S)-5-cyano-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28868940
methyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
CID 15256421
prop-2-enyl (4S)-5-cyano-2-methyl-6-phenacylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 28559856
ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 4228358
ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 29178985
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
prop-2-enyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 4920722

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of prop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate (CID 3160938) is prop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1ccccc1.
What is the InChIKey of prop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is CJDMOIJFLXDRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-3-9-25-19(24)16-12(2)22-18(26-11-15(21)23)14(10-20)17(16)13-7-5-4-6-8-13/h3-8,17,22H,1,9,11H2,2H3,(H2,21,23).
What are the key properties of prop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
prop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 369.45 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 3160938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).