2-[[5-acetyl-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide

C15H15N3O3S — CID 2862223

IUPAC2-[[5-acetyl-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide
SMILESCC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1ccco1
InChIInChI=1S/C15H15N3O3S/c1-8-13(9(2)19)14(11-4-3-5-21-11)10(6-16)15(18-8)22-7-12(17)20/h3-5,14,18H,7H2,1-2H3,(H2,17,20)
InChIKeySLABZIVVNANDMK-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.78
Rot. Bonds5

About 2-[[5-acetyl-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide

2-[[5-acetyl-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide (PubChem CID 2862223) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-[[5-acetyl-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-acetyl-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide
PubChem CID2862223
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name2-[[5-acetyl-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide
SMILESCC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1ccco1
InChIInChI=1S/C15H15N3O3S/c1-8-13(9(2)19)14(11-4-3-5-21-11)10(6-16)15(18-8)22-7-12(17)20/h3-5,14,18H,7H2,1-2H3,(H2,17,20)
InChIKeySLABZIVVNANDMK-UHFFFAOYSA-N
XLogP1.78
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-Acetyl-2-amino-4-(2-furanyl)-6-methyl-4H-pyran-3-carbonitrile
CID 540386
6-benzylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 2855537
Benzyl {[3-cyano-4-(5-methylfuran-2-yl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
CID 3128172
2-(Hexylthio)-4-(5-methylfuran-2-yl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 654104
2-Methoxyethyl 6-{[2-(tert-butylamino)-2-oxoethyl]sulfanyl}-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 661453
4-(Furan-2-yl)-5-oxo-2-((2-oxo-2-phenylethyl)thio)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 661645
4-(Furan-2-yl)-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 661658
5-Acetyl-2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-4-(furan-2-YL)-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 2862219
4-(2-Furyl)-7,7-dimethyl-2-{[2-(4-methylphenyl)-2-oxoethyl]thio}-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 2951764
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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-acetyl-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-acetyl-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide (CID 2862223) is 2-[[5-acetyl-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-acetyl-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-acetyl-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide is CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1ccco1.
What is the InChIKey of 2-[[5-acetyl-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide?
The InChIKey is SLABZIVVNANDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-8-13(9(2)19)14(11-4-3-5-21-11)10(6-16)15(18-8)22-7-12(17)20/h3-5,14,18H,7H2,1-2H3,(H2,17,20).
What are the key properties of 2-[[5-acetyl-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide?
2-[[5-acetyl-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide has a molecular weight of 317.37 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-acetyl-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2862223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).