2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C13H12N2O3S — CID 43425714

IUPAC2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCOc1cccc(C(=O)CSc2nccc(=O)[nH]2)c1
InChIInChI=1S/C13H12N2O3S/c1-18-10-4-2-3-9(7-10)11(16)8-19-13-14-6-5-12(17)15-13/h2-7H,8H2,1H3,(H,14,15,17)
InChIKeyNBJIKFRRBXRYNH-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.75
Rot. Bonds5

About 2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 43425714) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID43425714
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCOc1cccc(C(=O)CSc2nccc(=O)[nH]2)c1
InChIInChI=1S/C13H12N2O3S/c1-18-10-4-2-3-9(7-10)11(16)8-19-13-14-6-5-12(17)15-13/h2-7H,8H2,1H3,(H,14,15,17)
InChIKeyNBJIKFRRBXRYNH-UHFFFAOYSA-N
XLogP1.75
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methoxyphenyl)-2-(2-methylphenyl)sulfanylethanone
CID 51889923
2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one
CID 43218640
3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786298
3-hydroxy-3-iodo-1-(3-methoxyphenyl)propan-1-one
CID 134358093
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 43813695
2-(3-chlorophenyl)sulfanyl-1-(3-methoxyphenyl)ethanone
CID 55101851
N-methyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 39759075
3-amino-1-(3-methoxyphenyl)-4-methylpentan-1-one
CID 116606296
3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 28914087
1-(3-methoxyphenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 103520257
1-(3-methoxyphenyl)-3-pyrimidin-2-ylpropane-1,3-dione
CID 114552675
5-(3-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759683

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 43425714) is 2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is COc1cccc(C(=O)CSc2nccc(=O)[nH]2)c1.
What is the InChIKey of 2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is NBJIKFRRBXRYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-18-10-4-2-3-9(7-10)11(16)8-19-13-14-6-5-12(17)15-13/h2-7H,8H2,1H3,(H,14,15,17).
What are the key properties of 2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 276.32 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 43425714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).