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

C21H27N3O5S — CID 661453

IUPAC2-methoxyethyl 6-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(SCC(=O)NC(C)(C)C)=C(C#N)C1c1ccco1
InChIInChI=1S/C21H27N3O5S/c1-13-17(20(26)29-10-9-27-5)18(15-7-6-8-28-15)14(11-22)19(23-13)30-12-16(25)24-21(2,3)4/h6-8,18,23H,9-10,12H2,1-5H3,(H,24,25)
InChIKeyPREAMKZIGUMBOS-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.81
Rot. Bonds8

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

2-methoxyethyl 6-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 661453) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-methoxyethyl 6-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 6-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID661453
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name2-methoxyethyl 6-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(SCC(=O)NC(C)(C)C)=C(C#N)C1c1ccco1
InChIInChI=1S/C21H27N3O5S/c1-13-17(20(26)29-10-9-27-5)18(15-7-6-8-28-15)14(11-22)19(23-13)30-12-16(25)24-21(2,3)4/h6-8,18,23H,9-10,12H2,1-5H3,(H,24,25)
InChIKeyPREAMKZIGUMBOS-UHFFFAOYSA-N
XLogP2.81
TPSA113.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 6-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-cyano-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
Benzyl {[3-cyano-4-(5-methylfuran-2-yl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
CID 3128172
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
5-Cyano-4-furan-2-yl-2-methyl-6-phenylcarbamoylmethylsulfanyl-1,4-dihydro-pyridine-3-carboxylic acid allyl ester
CID 3782132
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
Ethyl 5-cyano-4-(2-furyl)-6-(methylthio)-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 3236359
2-{[3-Cyano-5-(ethoxycarbonyl)-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl}acetic acid
CID 4962039

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 6-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of 2-methoxyethyl 6-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 661453) is 2-methoxyethyl 6-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 6-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 6-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate is COCCOC(=O)C1=C(C)NC(SCC(=O)NC(C)(C)C)=C(C#N)C1c1ccco1.
What is the InChIKey of 2-methoxyethyl 6-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is PREAMKZIGUMBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-13-17(20(26)29-10-9-27-5)18(15-7-6-8-28-15)14(11-22)19(23-13)30-12-16(25)24-21(2,3)4/h6-8,18,23H,9-10,12H2,1-5H3,(H,24,25).
What are the key properties of 2-methoxyethyl 6-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
2-methoxyethyl 6-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 433.53 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 6-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 661453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).