5-[(5-acetyl-2-ethoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

C15H16N2O4S — CID 684593

IUPAC5-[(5-acetyl-2-ethoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCOc1ccc(C(C)=O)cc1Cc1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C15H16N2O4S/c1-3-21-12-5-4-9(8(2)18)6-10(12)7-11-13(19)16-15(22)17-14(11)20/h4-6H,3,7H2,1-2H3,(H3,16,17,19,20,22)
InChIKeyQWYWCLUKDGRSSM-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.33
Rot. Bonds5

About 5-[(5-acetyl-2-ethoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

5-[(5-acetyl-2-ethoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 684593) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 5-[(5-acetyl-2-ethoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(5-acetyl-2-ethoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID684593
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name5-[(5-acetyl-2-ethoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCOc1ccc(C(C)=O)cc1Cc1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C15H16N2O4S/c1-3-21-12-5-4-9(8(2)18)6-10(12)7-11-13(19)16-15(22)17-14(11)20/h4-6H,3,7H2,1-2H3,(H3,16,17,19,20,22)
InChIKeyQWYWCLUKDGRSSM-UHFFFAOYSA-N
XLogP2.33
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-Amino-4,6-dihydroxy-pyrimidin-5-ylmethyl)-4-ethoxy-phenyl]-ethanone
CID 713816
5-(4-Isobutoxy-benzyl)-2-mercapto-pyrimidine-4,6-diol
CID 824182
5-[(5-acetyl-2-methoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 838905
5-[(5-acetyl-2-propoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 1904774
5-(4-Isopropoxy-3-methyl-benzyl)-2-mercapto-pyrimidine-4,6-diol
CID 2857887
2-Mercapto-5-(4-methoxy-benzyl)-pyrimidine-4,6-diol
CID 754839
5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 817048
1-[3-(2-Amino-4,6-dihydroxy-pyrimidin-5-ylmethyl)-4-isobutoxy-phenyl]-ethanone
CID 817051
1-[3-(2-Amino-4,6-dihydroxy-pyrimidin-5-ylmethyl)-4-isopropoxy-phenyl]-ethanone
CID 713817
Urea, 1-(4-allyloxy-3,5-dipropylbenzoyl)-
CID 3063789
1-(3-{[4,6-Dihydroxy-2-(methylsulfanyl)-5-pyrimidinyl]methyl}-4-propoxyphenyl)ethanone
CID 1905973
1-[4-Butoxy-3-(4,6-dihydroxy-2-mercapto-pyrimidin-5-ylmethyl)-phenyl]-ethanone
CID 2864999

Frequently Asked Questions

What is the IUPAC name of 5-[(5-acetyl-2-ethoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(5-acetyl-2-ethoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (CID 684593) is 5-[(5-acetyl-2-ethoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(5-acetyl-2-ethoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(5-acetyl-2-ethoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is CCOc1ccc(C(C)=O)cc1Cc1c(O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-[(5-acetyl-2-ethoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is QWYWCLUKDGRSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-3-21-12-5-4-9(8(2)18)6-10(12)7-11-13(19)16-15(22)17-14(11)20/h4-6H,3,7H2,1-2H3,(H3,16,17,19,20,22).
What are the key properties of 5-[(5-acetyl-2-ethoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(5-acetyl-2-ethoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 320.37 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-acetyl-2-ethoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 684593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).