2-propoxyethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyridine-3-carboxylate

C22H25F2N3O5S — CID 71816372

IUPAC2-propoxyethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCCOCCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1ccccc1OC(F)F
InChIInChI=1S/C22H25F2N3O5S/c1-3-8-30-9-10-31-21(29)18-13(2)27-20(33-12-17(26)28)15(11-25)19(18)14-6-4-5-7-16(14)32-22(23)24/h4-7,19,22,27H,3,8-10,12H2,1-2H3,(H2,26,28)
InChIKeyFKRIEBXVIVCKFZ-UHFFFAOYSA-N
MW481.52 g/mol
LogP3.17
Rot. Bonds12

About 2-propoxyethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyridine-3-carboxylate

2-propoxyethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 71816372) has the molecular formula C22H25F2N3O5S and a molecular weight of 481.52 g/mol. Its IUPAC name is 2-propoxyethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name2-propoxyethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID71816372
Molecular FormulaC22H25F2N3O5S
Molecular Weight481.52 g/mol
Exact Mass481.15
IUPAC Name2-propoxyethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCCOCCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1ccccc1OC(F)F
InChIInChI=1S/C22H25F2N3O5S/c1-3-8-30-9-10-31-21(29)18-13(2)27-20(33-12-17(26)28)15(11-25)19(18)14-6-4-5-7-16(14)32-22(23)24/h4-7,19,22,27H,3,8-10,12H2,1-2H3,(H2,26,28)
InChIKeyFKRIEBXVIVCKFZ-UHFFFAOYSA-N
XLogP3.17
TPSA123.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 6-(2-amino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 3160940
propan-2-yl 5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate
CID 4082633
5-O-(butanoyloxymethyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10885892
5-O-(1-adamantyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 78319073
benzyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 1050735
prop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 3160938
2-methoxyethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 28698953
2-methoxyethyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 28698789
methyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
CID 15256421
ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 29178985
methyl 5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 2941805
benzyl (4S)-4-(2-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 1314748

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of 2-propoxyethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 71816372) is 2-propoxyethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for 2-propoxyethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 2-propoxyethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyridine-3-carboxylate is CCCOCCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1ccccc1OC(F)F.
What is the InChIKey of 2-propoxyethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is FKRIEBXVIVCKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O5S/c1-3-8-30-9-10-31-21(29)18-13(2)27-20(33-12-17(26)28)15(11-25)19(18)14-6-4-5-7-16(14)32-22(23)24/h4-7,19,22,27H,3,8-10,12H2,1-2H3,(H2,26,28).
What are the key properties of 2-propoxyethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyridine-3-carboxylate?
2-propoxyethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 481.52 g/mol, XLogP of 3.17, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 71816372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).