ethyl 1-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-6-sulfanylidenepyrimidine-5-carboxylate

C15H15ClN2O3S — CID 174680748

IUPACethyl 1-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-6-sulfanylidenepyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(=O)N=C(C)N(Cc2ccc(Cl)cc2)C1=S
InChIInChI=1S/C15H15ClN2O3S/c1-3-21-15(20)12-13(19)17-9(2)18(14(12)22)8-10-4-6-11(16)7-5-10/h4-7,12H,3,8H2,1-2H3
InChIKeyRHRRTQFISKHMOO-UHFFFAOYSA-N
MW338.82 g/mol
LogP2.61
Rot. Bonds4

About ethyl 1-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-6-sulfanylidenepyrimidine-5-carboxylate

ethyl 1-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-6-sulfanylidenepyrimidine-5-carboxylate (PubChem CID 174680748) has the molecular formula C15H15ClN2O3S and a molecular weight of 338.82 g/mol. Its IUPAC name is ethyl 1-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-6-sulfanylidenepyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-6-sulfanylidenepyrimidine-5-carboxylate
PubChem CID174680748
Molecular FormulaC15H15ClN2O3S
Molecular Weight338.82 g/mol
Exact Mass338.05
IUPAC Nameethyl 1-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-6-sulfanylidenepyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(=O)N=C(C)N(Cc2ccc(Cl)cc2)C1=S
InChIInChI=1S/C15H15ClN2O3S/c1-3-21-15(20)12-13(19)17-9(2)18(14(12)22)8-10-4-6-11(16)7-5-10/h4-7,12H,3,8H2,1-2H3
InChIKeyRHRRTQFISKHMOO-UHFFFAOYSA-N
XLogP2.61
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-6-sulfanylidenepyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-6-sulfanylidenepyrimidine-5-carboxylate (CID 174680748) is ethyl 1-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-6-sulfanylidenepyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-6-sulfanylidenepyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-6-sulfanylidenepyrimidine-5-carboxylate is CCOC(=O)C1C(=O)N=C(C)N(Cc2ccc(Cl)cc2)C1=S.
What is the InChIKey of ethyl 1-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-6-sulfanylidenepyrimidine-5-carboxylate?
The InChIKey is RHRRTQFISKHMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3S/c1-3-21-15(20)12-13(19)17-9(2)18(14(12)22)8-10-4-6-11(16)7-5-10/h4-7,12H,3,8H2,1-2H3.
What are the key properties of ethyl 1-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-6-sulfanylidenepyrimidine-5-carboxylate?
ethyl 1-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-6-sulfanylidenepyrimidine-5-carboxylate has a molecular weight of 338.82 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-6-sulfanylidenepyrimidine-5-carboxylate is sourced from PubChem (CID 174680748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).