ethyl (4S)-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H23FN2O6S — CID 92666747

IUPACethyl (4S)-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)cc2)NC(=O)N[C@H]1c1ccccc1OCC
InChIInChI=1S/C22H23FN2O6S/c1-3-30-18-8-6-5-7-16(18)20-19(21(26)31-4-2)17(24-22(27)25-20)13-32(28,29)15-11-9-14(23)10-12-15/h5-12,20H,3-4,13H2,1-2H3,(H2,24,25,27)/t20-/m0/s1
InChIKeyGWHJSZJOGXDAGY-FQEVSTJZSA-N
MW462.50 g/mol
LogP2.87
Rot. Bonds8

About ethyl (4S)-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 92666747) has the molecular formula C22H23FN2O6S and a molecular weight of 462.50 g/mol. Its IUPAC name is ethyl (4S)-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID92666747
Molecular FormulaC22H23FN2O6S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC Nameethyl (4S)-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)cc2)NC(=O)N[C@H]1c1ccccc1OCC
InChIInChI=1S/C22H23FN2O6S/c1-3-30-18-8-6-5-7-16(18)20-19(21(26)31-4-2)17(24-22(27)25-20)13-32(28,29)15-11-9-14(23)10-12-15/h5-12,20H,3-4,13H2,1-2H3,(H2,24,25,27)/t20-/m0/s1
InChIKeyGWHJSZJOGXDAGY-FQEVSTJZSA-N
XLogP2.87
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 92666747) is ethyl (4S)-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)cc2)NC(=O)N[C@H]1c1ccccc1OCC.
What is the InChIKey of ethyl (4S)-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GWHJSZJOGXDAGY-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23FN2O6S/c1-3-30-18-8-6-5-7-16(18)20-19(21(26)31-4-2)17(24-22(27)25-20)13-32(28,29)15-11-9-14(23)10-12-15/h5-12,20H,3-4,13H2,1-2H3,(H2,24,25,27)/t20-/m0/s1.
What are the key properties of ethyl (4S)-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 462.50 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 92666747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).