N-(4-fluorophenyl)-2-[[5-(2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

C15H14FN3O3S — CID 159312440

IUPACN-(4-fluorophenyl)-2-[[5-(2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1nc(SCC(=O)Nc2ccc(F)cc2)[nH]c(=O)c1C=CO
InChIInChI=1S/C15H14FN3O3S/c1-9-12(6-7-20)14(22)19-15(17-9)23-8-13(21)18-11-4-2-10(16)3-5-11/h2-7,20H,8H2,1H3,(H,18,21)(H,17,19,22)
InChIKeyFSAMCZMLRUPQTE-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.48
Rot. Bonds5

About N-(4-fluorophenyl)-2-[[5-(2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

N-(4-fluorophenyl)-2-[[5-(2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 159312440) has the molecular formula C15H14FN3O3S and a molecular weight of 335.36 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[5-(2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[5-(2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID159312440
Molecular FormulaC15H14FN3O3S
Molecular Weight335.36 g/mol
Exact Mass335.07
IUPAC NameN-(4-fluorophenyl)-2-[[5-(2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1nc(SCC(=O)Nc2ccc(F)cc2)[nH]c(=O)c1C=CO
InChIInChI=1S/C15H14FN3O3S/c1-9-12(6-7-20)14(22)19-15(17-9)23-8-13(21)18-11-4-2-10(16)3-5-11/h2-7,20H,8H2,1H3,(H,18,21)(H,17,19,22)
InChIKeyFSAMCZMLRUPQTE-UHFFFAOYSA-N
XLogP2.48
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-2-[(6-methyl-4,7-dioxo-3,8-dihydropteridin-2-yl)sulfanyl]acetamide
CID 139016575
N-(4-fluorophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616229
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 4066547
N-(4-ethylphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135713659
N-(3-chloro-4-methylphenyl)-2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135561880
N-(4-fluorophenyl)-2-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135889610
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(4-methylphenyl)acetamide
CID 136616291
N-(4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135450400
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-phenylacetamide
CID 135441944
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135412196
N-(4-acetylphenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135437935
2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2138046

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[[5-(2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[[5-(2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 159312440) is N-(4-fluorophenyl)-2-[[5-(2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[[5-(2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[5-(2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is Cc1nc(SCC(=O)Nc2ccc(F)cc2)[nH]c(=O)c1C=CO.
What is the InChIKey of N-(4-fluorophenyl)-2-[[5-(2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is FSAMCZMLRUPQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O3S/c1-9-12(6-7-20)14(22)19-15(17-9)23-8-13(21)18-11-4-2-10(16)3-5-11/h2-7,20H,8H2,1H3,(H,18,21)(H,17,19,22).
What are the key properties of N-(4-fluorophenyl)-2-[[5-(2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-(4-fluorophenyl)-2-[[5-(2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 335.36 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[[5-(2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 159312440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).