2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile

C20H17N3O4S — CID 135460670

IUPAC2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCOc1ccc(C(=O)C(C)Sc2nc(-c3ccco3)c(C#N)c(=O)[nH]2)cc1
InChIInChI=1S/C20H17N3O4S/c1-3-26-14-8-6-13(7-9-14)18(24)12(2)28-20-22-17(16-5-4-10-27-16)15(11-21)19(25)23-20/h4-10,12H,3H2,1-2H3,(H,22,23,25)
InChIKeyWSZPRRVMLFXTOA-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.66
Rot. Bonds7

About 2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135460670) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135460670
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCOc1ccc(C(=O)C(C)Sc2nc(-c3ccco3)c(C#N)c(=O)[nH]2)cc1
InChIInChI=1S/C20H17N3O4S/c1-3-26-14-8-6-13(7-9-14)18(24)12(2)28-20-22-17(16-5-4-10-27-16)15(11-21)19(25)23-20/h4-10,12H,3H2,1-2H3,(H,22,23,25)
InChIKeyWSZPRRVMLFXTOA-UHFFFAOYSA-N
XLogP3.66
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135923999
2-[(4-Fluorobenzyl)thio]-4-(2-furyl)-6-oxo-1,6-dihydro-5-pyrimidinecarbonitrile
CID 135414697
3-({[5-Cyano-4-(2-furyl)-6-oxo-1,6-dihydro-2-pyrimidinyl]sulfanyl}methyl)benzoic acid
CID 135891820
2-((1-(4-ethoxyphenyl)-1-oxopropan-2-yl)thio)-6-methylpyrimidin-4(1H)-one
CID 135431373
6-Benzyl-5-isopropyl-2-[(furan-2-ylcarbonylmethyl)thio]-pyrimidin-4(3H)-one
CID 135923994
6-Benzyl-5-ethyl-2-[(furan-2-ylcarbonylmethyl)thio]pyrimidin-4(3H)-one
CID 135924001
4-(furan-2-yl)-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135460669
N-(4-amino-2-((2-(4-methoxyphenyl)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)furan-2-carboxamide
CID 135478625
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 155817060
2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135907768
5-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one
CID 136510063
4-benzyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135924039

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135460670) is 2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is CCOc1ccc(C(=O)C(C)Sc2nc(-c3ccco3)c(C#N)c(=O)[nH]2)cc1.
What is the InChIKey of 2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is WSZPRRVMLFXTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-3-26-14-8-6-13(7-9-14)18(24)12(2)28-20-22-17(16-5-4-10-27-16)15(11-21)19(25)23-20/h4-10,12H,3H2,1-2H3,(H,22,23,25).
What are the key properties of 2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 395.44 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135460670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).