ethyl 5-cyano-2-methyl-4-phenyl-5-prop-2-enyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate

C19H20N2O2S — CID 3351631

IUPACethyl 5-cyano-2-methyl-4-phenyl-5-prop-2-enyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate
SMILESC=CCC1(C#N)C(=S)NC(C)=C(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C19H20N2O2S/c1-4-11-19(12-20)16(14-9-7-6-8-10-14)15(17(22)23-5-2)13(3)21-18(19)24/h4,6-10,16H,1,5,11H2,2-3H3,(H,21,24)
InChIKeySBPOWAVDBDEKSZ-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.62
Rot. Bonds5

About ethyl 5-cyano-2-methyl-4-phenyl-5-prop-2-enyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate

ethyl 5-cyano-2-methyl-4-phenyl-5-prop-2-enyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate (PubChem CID 3351631) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is ethyl 5-cyano-2-methyl-4-phenyl-5-prop-2-enyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-methyl-4-phenyl-5-prop-2-enyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate
PubChem CID3351631
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Nameethyl 5-cyano-2-methyl-4-phenyl-5-prop-2-enyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate
SMILESC=CCC1(C#N)C(=S)NC(C)=C(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C19H20N2O2S/c1-4-11-19(12-20)16(14-9-7-6-8-10-14)15(17(22)23-5-2)13(3)21-18(19)24/h4,6-10,16H,1,5,11H2,2-3H3,(H,21,24)
InChIKeySBPOWAVDBDEKSZ-UHFFFAOYSA-N
XLogP3.62
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (4S,5S)-5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 973724
ethyl 5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 2961987
ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2737412
ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 4228358
ethyl 5-ethyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 170528717
3-O-methyl 5-O-prop-2-enyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10520258
ethyl (3R,5R)-4,4-dicyano-5-phenyl-3-(2-phenylethyl)cyclopentene-1-carboxylate
CID 122224688
diethyl 2,6-dimethyl-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457513
ethyl (4R)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 757835
ethyl (4S)-6-methyl-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 716457
3-O-ethyl 5-O-prop-2-enyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3042518
ethyl 6-methyl-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10968729

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-methyl-4-phenyl-5-prop-2-enyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-methyl-4-phenyl-5-prop-2-enyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate (CID 3351631) is ethyl 5-cyano-2-methyl-4-phenyl-5-prop-2-enyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-methyl-4-phenyl-5-prop-2-enyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-methyl-4-phenyl-5-prop-2-enyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate is C=CCC1(C#N)C(=S)NC(C)=C(C(=O)OCC)C1c1ccccc1.
What is the InChIKey of ethyl 5-cyano-2-methyl-4-phenyl-5-prop-2-enyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate?
The InChIKey is SBPOWAVDBDEKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-4-11-19(12-20)16(14-9-7-6-8-10-14)15(17(22)23-5-2)13(3)21-18(19)24/h4,6-10,16H,1,5,11H2,2-3H3,(H,21,24).
What are the key properties of ethyl 5-cyano-2-methyl-4-phenyl-5-prop-2-enyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate?
ethyl 5-cyano-2-methyl-4-phenyl-5-prop-2-enyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate has a molecular weight of 340.45 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-methyl-4-phenyl-5-prop-2-enyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 3351631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).