ethyl 4-methyl-6-[(3-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C15H18N2O5S — CID 25162193

IUPACethyl 4-methyl-6-[(3-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2sccc2C)NC(=O)NC1C
InChIInChI=1S/C15H18N2O5S/c1-4-21-13(18)11-9(3)16-15(20)17-10(11)7-22-14(19)12-8(2)5-6-23-12/h5-6,9H,4,7H2,1-3H3,(H2,16,17,20)
InChIKeyBSSJXNZGZHTFGS-UHFFFAOYSA-N
MW338.39 g/mol
LogP1.73
Rot. Bonds5

About ethyl 4-methyl-6-[(3-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-methyl-6-[(3-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 25162193) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is ethyl 4-methyl-6-[(3-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-6-[(3-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID25162193
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Nameethyl 4-methyl-6-[(3-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2sccc2C)NC(=O)NC1C
InChIInChI=1S/C15H18N2O5S/c1-4-21-13(18)11-9(3)16-15(20)17-10(11)7-22-14(19)12-8(2)5-6-23-12/h5-6,9H,4,7H2,1-3H3,(H2,16,17,20)
InChIKeyBSSJXNZGZHTFGS-UHFFFAOYSA-N
XLogP1.73
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-6-[(3-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-6-[(3-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 25162193) is ethyl 4-methyl-6-[(3-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-6-[(3-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-6-[(3-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2sccc2C)NC(=O)NC1C.
What is the InChIKey of ethyl 4-methyl-6-[(3-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BSSJXNZGZHTFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-4-21-13(18)11-9(3)16-15(20)17-10(11)7-22-14(19)12-8(2)5-6-23-12/h5-6,9H,4,7H2,1-3H3,(H2,16,17,20).
What are the key properties of ethyl 4-methyl-6-[(3-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-methyl-6-[(3-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 338.39 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-6-[(3-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 25162193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).