(2-chlorophenyl) 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate

C15H15ClN2O3S — CID 137296644

IUPAC(2-chlorophenyl) 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)Oc2ccccc2Cl)c(=O)[nH]1
InChIInChI=1S/C15H15ClN2O3S/c1-9-10(14(20)18-15(17-9)22-2)7-8-13(19)21-12-6-4-3-5-11(12)16/h3-6H,7-8H2,1-2H3,(H,17,18,20)
InChIKeyLZHPJDJEBOKIKE-UHFFFAOYSA-N
MW338.82 g/mol
LogP2.99
Rot. Bonds5

About (2-chlorophenyl) 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate

(2-chlorophenyl) 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate (PubChem CID 137296644) has the molecular formula C15H15ClN2O3S and a molecular weight of 338.82 g/mol. Its IUPAC name is (2-chlorophenyl) 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate.

Molecular Properties

Compound Name(2-chlorophenyl) 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate
PubChem CID137296644
Molecular FormulaC15H15ClN2O3S
Molecular Weight338.82 g/mol
Exact Mass338.05
IUPAC Name(2-chlorophenyl) 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)Oc2ccccc2Cl)c(=O)[nH]1
InChIInChI=1S/C15H15ClN2O3S/c1-9-10(14(20)18-15(17-9)22-2)7-8-13(19)21-12-6-4-3-5-11(12)16/h3-6H,7-8H2,1-2H3,(H,17,18,20)
InChIKeyLZHPJDJEBOKIKE-UHFFFAOYSA-N
XLogP2.99
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate?
The IUPAC name of (2-chlorophenyl) 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate (CID 137296644) is (2-chlorophenyl) 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate.
What is the SMILES notation for (2-chlorophenyl) 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate?
The canonical SMILES for (2-chlorophenyl) 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate is CSc1nc(C)c(CCC(=O)Oc2ccccc2Cl)c(=O)[nH]1.
What is the InChIKey of (2-chlorophenyl) 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate?
The InChIKey is LZHPJDJEBOKIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3S/c1-9-10(14(20)18-15(17-9)22-2)7-8-13(19)21-12-6-4-3-5-11(12)16/h3-6H,7-8H2,1-2H3,(H,17,18,20).
What are the key properties of (2-chlorophenyl) 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate?
(2-chlorophenyl) 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate has a molecular weight of 338.82 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate is sourced from PubChem (CID 137296644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).