ethyl (4S)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H21FN2O5S — CID 41082598

IUPACethyl (4S)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)/C(=C/c2ccc(F)cc2)c2cccs2)NC(=O)N[C@H]1C
InChIInChI=1S/C22H21FN2O5S/c1-3-29-21(27)19-13(2)24-22(28)25-17(19)12-30-20(26)16(18-5-4-10-31-18)11-14-6-8-15(23)9-7-14/h4-11,13H,3,12H2,1-2H3,(H2,24,25,28)/b16-11+/t13-/m0/s1
InChIKeyONZVCNIGWGUQDJ-XDUBLRSXSA-N
MW444.48 g/mol
LogP3.49
Rot. Bonds7

About ethyl (4S)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41082598) has the molecular formula C22H21FN2O5S and a molecular weight of 444.48 g/mol. Its IUPAC name is ethyl (4S)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID41082598
Molecular FormulaC22H21FN2O5S
Molecular Weight444.48 g/mol
Exact Mass444.12
IUPAC Nameethyl (4S)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)/C(=C/c2ccc(F)cc2)c2cccs2)NC(=O)N[C@H]1C
InChIInChI=1S/C22H21FN2O5S/c1-3-29-21(27)19-13(2)24-22(28)25-17(19)12-30-20(26)16(18-5-4-10-31-18)11-14-6-8-15(23)9-7-14/h4-11,13H,3,12H2,1-2H3,(H2,24,25,28)/b16-11+/t13-/m0/s1
InChIKeyONZVCNIGWGUQDJ-XDUBLRSXSA-N
XLogP3.49
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (4S)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 41082598) is ethyl (4S)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)/C(=C/c2ccc(F)cc2)c2cccs2)NC(=O)N[C@H]1C.
What is the InChIKey of ethyl (4S)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ONZVCNIGWGUQDJ-XDUBLRSXSA-N. The full InChI is InChI=1S/C22H21FN2O5S/c1-3-29-21(27)19-13(2)24-22(28)25-17(19)12-30-20(26)16(18-5-4-10-31-18)11-14-6-8-15(23)9-7-14/h4-11,13H,3,12H2,1-2H3,(H2,24,25,28)/b16-11+/t13-/m0/s1.
What are the key properties of ethyl (4S)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 444.48 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41082598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).