1-[(2R)-butan-2-yl]-5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C18H20N2O6S — CID 1426608

IUPAC1-[(2R)-butan-2-yl]-5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCC[C@@H](C)n1c(O)c([C@H]2OC(=O)c3c2ccc(OC)c3OC)c(=O)[nH]c1=S
InChIInChI=1S/C18H20N2O6S/c1-5-8(2)20-16(22)12(15(21)19-18(20)27)13-9-6-7-10(24-3)14(25-4)11(9)17(23)26-13/h6-8,13,22H,5H2,1-4H3,(H,19,21,27)/t8-,13+/m1/s1
InChIKeyOSGJRKXNIUBYKE-OQPBUACISA-N
MW392.43 g/mol
LogP2.86
Rot. Bonds5

About 1-[(2R)-butan-2-yl]-5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

1-[(2R)-butan-2-yl]-5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 1426608) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID1426608
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name1-[(2R)-butan-2-yl]-5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCC[C@@H](C)n1c(O)c([C@H]2OC(=O)c3c2ccc(OC)c3OC)c(=O)[nH]c1=S
InChIInChI=1S/C18H20N2O6S/c1-5-8(2)20-16(22)12(15(21)19-18(20)27)13-9-6-7-10(24-3)14(25-4)11(9)17(23)26-13/h6-8,13,22H,5H2,1-4H3,(H,19,21,27)/t8-,13+/m1/s1
InChIKeyOSGJRKXNIUBYKE-OQPBUACISA-N
XLogP2.86
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-1-[(1R)-1-phenylethyl]pyrimidine-2,4-dione
CID 40944539
5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 929149
1-[(2S)-butan-2-yl]-6-hydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]-2-sulfanylidenepyrimidin-4-one
CID 906200
4-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-methyl-1,2-dihydropyrazol-3-one
CID 40920868
3-hydroxy-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3478799
1-[(2S)-butan-2-yl]-6-hydroxy-5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-sulfanylidenepyrimidin-4-one
CID 27603576
5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-ethylsulfanyl-6-hydroxy-3-phenylpyrimidin-4-one
CID 135430110
3-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-6-methylpyridin-2-one
CID 54720974
(3R)-3,6,7-trimethoxy-3H-2-benzofuran-1-one
CID 692411
3-[4-(dimethylamino)phenyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3872711
(3S)-6,7-dimethoxy-3-propoxy-3H-2-benzofuran-1-one
CID 2057012
(3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one
CID 928822

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[(2R)-butan-2-yl]-5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 1426608) is 1-[(2R)-butan-2-yl]-5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[(2R)-butan-2-yl]-5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CC[C@@H](C)n1c(O)c([C@H]2OC(=O)c3c2ccc(OC)c3OC)c(=O)[nH]c1=S.
What is the InChIKey of 1-[(2R)-butan-2-yl]-5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is OSGJRKXNIUBYKE-OQPBUACISA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-5-8(2)20-16(22)12(15(21)19-18(20)27)13-9-6-7-10(24-3)14(25-4)11(9)17(23)26-13/h6-8,13,22H,5H2,1-4H3,(H,19,21,27)/t8-,13+/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
1-[(2R)-butan-2-yl]-5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 392.43 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-butan-2-yl]-5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1426608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).