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

C21H27N3O5S — CID 661344

IUPAC2-methoxyethyl 5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCN(CC)C(=O)CSC1=C(C#N)C(c2ccco2)C(C(=O)OCCOC)=C(C)N1
InChIInChI=1S/C21H27N3O5S/c1-5-24(6-2)17(25)13-30-20-15(12-22)19(16-8-7-9-28-16)18(14(3)23-20)21(26)29-11-10-27-4/h7-9,19,23H,5-6,10-11,13H2,1-4H3
InChIKeyOWOVYKQBAPVFGV-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.77
Rot. Bonds10

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

2-methoxyethyl 5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 661344) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-methoxyethyl 5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID661344
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name2-methoxyethyl 5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCN(CC)C(=O)CSC1=C(C#N)C(c2ccco2)C(C(=O)OCCOC)=C(C)N1
InChIInChI=1S/C21H27N3O5S/c1-5-24(6-2)17(25)13-30-20-15(12-22)19(16-8-7-9-28-16)18(14(3)23-20)21(26)29-11-10-27-4/h7-9,19,23H,5-6,10-11,13H2,1-4H3
InChIKeyOWOVYKQBAPVFGV-UHFFFAOYSA-N
XLogP2.77
TPSA104.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of 2-methoxyethyl 5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 661344) is 2-methoxyethyl 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 2-methoxyethyl 5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate is CCN(CC)C(=O)CSC1=C(C#N)C(c2ccco2)C(C(=O)OCCOC)=C(C)N1.
What is the InChIKey of 2-methoxyethyl 5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is OWOVYKQBAPVFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-5-24(6-2)17(25)13-30-20-15(12-22)19(16-8-7-9-28-16)18(14(3)23-20)21(26)29-11-10-27-4/h7-9,19,23H,5-6,10-11,13H2,1-4H3.
What are the key properties of 2-methoxyethyl 5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
2-methoxyethyl 5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 433.53 g/mol, XLogP of 2.77, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 661344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).