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

C19H19FN2O5S — CID 39965760

IUPACethyl (4R)-4-ethyl-6-[(6-fluoro-1-benzothiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cc3ccc(F)cc3s2)NC(=O)N[C@@H]1CC
InChIInChI=1S/C19H19FN2O5S/c1-3-12-16(18(24)26-4-2)13(22-19(25)21-12)9-27-17(23)15-7-10-5-6-11(20)8-14(10)28-15/h5-8,12H,3-4,9H2,1-2H3,(H2,21,22,25)/t12-/m1/s1
InChIKeyWPMKXFZHJQCIBC-GFCCVEGCSA-N
MW406.44 g/mol
LogP3.11
Rot. Bonds6

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

ethyl (4R)-4-ethyl-6-[(6-fluoro-1-benzothiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 39965760) has the molecular formula C19H19FN2O5S and a molecular weight of 406.44 g/mol. Its IUPAC name is ethyl (4R)-4-ethyl-6-[(6-fluoro-1-benzothiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-ethyl-6-[(6-fluoro-1-benzothiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID39965760
Molecular FormulaC19H19FN2O5S
Molecular Weight406.44 g/mol
Exact Mass406.10
IUPAC Nameethyl (4R)-4-ethyl-6-[(6-fluoro-1-benzothiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cc3ccc(F)cc3s2)NC(=O)N[C@@H]1CC
InChIInChI=1S/C19H19FN2O5S/c1-3-12-16(18(24)26-4-2)13(22-19(25)21-12)9-27-17(23)15-7-10-5-6-11(20)8-14(10)28-15/h5-8,12H,3-4,9H2,1-2H3,(H2,21,22,25)/t12-/m1/s1
InChIKeyWPMKXFZHJQCIBC-GFCCVEGCSA-N
XLogP3.11
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-ethyl-6-[(6-fluoro-1-benzothiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-ethyl-6-[(6-fluoro-1-benzothiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 39965760) is ethyl (4R)-4-ethyl-6-[(6-fluoro-1-benzothiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-ethyl-6-[(6-fluoro-1-benzothiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-ethyl-6-[(6-fluoro-1-benzothiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2cc3ccc(F)cc3s2)NC(=O)N[C@@H]1CC.
What is the InChIKey of ethyl (4R)-4-ethyl-6-[(6-fluoro-1-benzothiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WPMKXFZHJQCIBC-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19FN2O5S/c1-3-12-16(18(24)26-4-2)13(22-19(25)21-12)9-27-17(23)15-7-10-5-6-11(20)8-14(10)28-15/h5-8,12H,3-4,9H2,1-2H3,(H2,21,22,25)/t12-/m1/s1.
What are the key properties of ethyl (4R)-4-ethyl-6-[(6-fluoro-1-benzothiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-4-ethyl-6-[(6-fluoro-1-benzothiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-ethyl-6-[(6-fluoro-1-benzothiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 39965760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).