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

C21H25N3O4S — CID 661357

IUPACprop-2-enyl 5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SCC(=O)N(CC)CC)=C(C#N)C1c1ccco1
InChIInChI=1S/C21H25N3O4S/c1-5-10-28-21(26)18-14(4)23-20(29-13-17(25)24(6-2)7-3)15(12-22)19(18)16-9-8-11-27-16/h5,8-9,11,19,23H,1,6-7,10,13H2,2-4H3
InChIKeyJNYMAFJWWRAFIQ-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.31
Rot. Bonds9

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

prop-2-enyl 5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 661357) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is prop-2-enyl 5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID661357
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Nameprop-2-enyl 5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SCC(=O)N(CC)CC)=C(C#N)C1c1ccco1
InChIInChI=1S/C21H25N3O4S/c1-5-10-28-21(26)18-14(4)23-20(29-13-17(25)24(6-2)7-3)15(12-22)19(18)16-9-8-11-27-16/h5,8-9,11,19,23H,1,6-7,10,13H2,2-4H3
InChIKeyJNYMAFJWWRAFIQ-UHFFFAOYSA-N
XLogP3.31
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze prop-2-enyl 5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Cambridge id 5691179
CID 2862223
2-Methoxyethyl 6-{[2-(tert-butylamino)-2-oxoethyl]sulfanyl}-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 661453
5-Acetyl-2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-4-(furan-2-YL)-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 2862219
Methyl {[3-cyano-4-(5-methylfuran-2-yl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
CID 3120900
ethyl 2-[[5-cyano-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3142290
CID 4779845
CID 4779845
Ethyl 2-(benzenesulfonylmethyl)-5-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 15050358
Allyl 8-cyano-7-(2-furyl)-5-methyl-2,3-dihydro-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
CID 618111
Ethyl 5-cyano-6-{[2-(cyclohexylamino)-2-oxoethyl]thio}-4-(2-furyl)-2-phenyl-1,4-dihydro-3-pyridinecarboxylate
CID 2942026
2-{[3-Cyano-5-(ethoxycarbonyl)-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl}acetic acid
CID 4962039
Ethyl 2-(benzenesulfinylmethyl)-5-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 15050357
2-Methoxyethyl 5-cyano-6-{[2-(diethylamino)-2-oxoethyl]sulfanyl}-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 661344

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of prop-2-enyl 5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 661357) is prop-2-enyl 5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl 5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(SCC(=O)N(CC)CC)=C(C#N)C1c1ccco1.
What is the InChIKey of prop-2-enyl 5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is JNYMAFJWWRAFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-5-10-28-21(26)18-14(4)23-20(29-13-17(25)24(6-2)7-3)15(12-22)19(18)16-9-8-11-27-16/h5,8-9,11,19,23H,1,6-7,10,13H2,2-4H3.
What are the key properties of prop-2-enyl 5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
prop-2-enyl 5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 415.52 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 661357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).