prop-2-enyl 5-cyano-6-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate

C21H22N4O5S — CID 660278

IUPACprop-2-enyl 5-cyano-6-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SCC(=O)NC(=O)OCC)=C(C#N)C1c1cccnc1
InChIInChI=1S/C21H22N4O5S/c1-4-9-30-20(27)17-13(3)24-19(31-12-16(26)25-21(28)29-5-2)15(10-22)18(17)14-7-6-8-23-11-14/h4,6-8,11,18,24H,1,5,9,12H2,2-3H3,(H,25,26,28)
InChIKeyFXICRDCGAVJNJN-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.51
Rot. Bonds8

About prop-2-enyl 5-cyano-6-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate

prop-2-enyl 5-cyano-6-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 660278) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is prop-2-enyl 5-cyano-6-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-cyano-6-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID660278
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Nameprop-2-enyl 5-cyano-6-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SCC(=O)NC(=O)OCC)=C(C#N)C1c1cccnc1
InChIInChI=1S/C21H22N4O5S/c1-4-9-30-20(27)17-13(3)24-19(31-12-16(26)25-21(28)29-5-2)15(10-22)18(17)14-7-6-8-23-11-14/h4,6-8,11,18,24H,1,5,9,12H2,2-3H3,(H,25,26,28)
InChIKeyFXICRDCGAVJNJN-UHFFFAOYSA-N
XLogP2.51
TPSA130.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 1',4'-dihydro-2',6'-dimethyl-(3,4'-bipyridine)-3',5'-dicarboxylate
CID 100279
Dimethyl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 782061
Mesudipine
CID 68817
Ethyl 5'-cyano-2'-phenyl-6'-(propylthio)-1',4'-dihydro-3,4'-bipyridine-3'-carboxylate
CID 2906313
Ethyl 6'-[(2-butoxy-2-oxoethyl)sulfanyl]-5'-cyano-2'-phenyl-1',4'-dihydro-3,4'-bipyridine-3'-carboxylate
CID 3437595
3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4964070
ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(pyridin-3-yl)-4H-pyran-3-carboxylate
CID 2865198
Dipropan-2-yl 2',6'-dimethyl-1',4'-dihydro-3,4'-bipyridine-3',5'-dicarboxylate
CID 10066968
Ethyl 6-[(2-amino-2-oxoethyl)sulfanyl]-5-cyano-2-phenyl-1,4-dihydro-4,3'-bipyridine-3-carboxylate
CID 11948827
Bis(2-methylpropyl) 2',6'-dimethyl-1',4'-dihydro-3,4'-bipyridine-3',5'-dicarboxylate
CID 13763176
3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13763177
Diethyl 2-methyl-6-(phenylsulfanylmethyl)-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 15050320

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-cyano-6-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of prop-2-enyl 5-cyano-6-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate (CID 660278) is prop-2-enyl 5-cyano-6-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 5-cyano-6-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl 5-cyano-6-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(SCC(=O)NC(=O)OCC)=C(C#N)C1c1cccnc1.
What is the InChIKey of prop-2-enyl 5-cyano-6-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is FXICRDCGAVJNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-4-9-30-20(27)17-13(3)24-19(31-12-16(26)25-21(28)29-5-2)15(10-22)18(17)14-7-6-8-23-11-14/h4,6-8,11,18,24H,1,5,9,12H2,2-3H3,(H,25,26,28).
What are the key properties of prop-2-enyl 5-cyano-6-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
prop-2-enyl 5-cyano-6-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 442.50 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-cyano-6-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 660278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).