ethyl 2-oxo-4-phenyl-6-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H20N2O5S — CID 24564749

IUPACethyl 2-oxo-4-phenyl-6-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)/C=C/c2ccsc2)NC(=O)NC1c1ccccc1
InChIInChI=1S/C21H20N2O5S/c1-2-27-20(25)18-16(12-28-17(24)9-8-14-10-11-29-13-14)22-21(26)23-19(18)15-6-4-3-5-7-15/h3-11,13,19H,2,12H2,1H3,(H2,22,23,26)/b9-8+
InChIKeyXZHCSECEWIGEOV-CMDGGOBGSA-N
MW412.47 g/mol
LogP3.18
Rot. Bonds7

About ethyl 2-oxo-4-phenyl-6-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 2-oxo-4-phenyl-6-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 24564749) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is ethyl 2-oxo-4-phenyl-6-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-4-phenyl-6-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID24564749
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Nameethyl 2-oxo-4-phenyl-6-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)/C=C/c2ccsc2)NC(=O)NC1c1ccccc1
InChIInChI=1S/C21H20N2O5S/c1-2-27-20(25)18-16(12-28-17(24)9-8-14-10-11-29-13-14)22-21(26)23-19(18)15-6-4-3-5-7-15/h3-11,13,19H,2,12H2,1H3,(H2,22,23,26)/b9-8+
InChIKeyXZHCSECEWIGEOV-CMDGGOBGSA-N
XLogP3.18
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-4-phenyl-6-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-oxo-4-phenyl-6-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 24564749) is ethyl 2-oxo-4-phenyl-6-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-oxo-4-phenyl-6-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-oxo-4-phenyl-6-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)/C=C/c2ccsc2)NC(=O)NC1c1ccccc1.
What is the InChIKey of ethyl 2-oxo-4-phenyl-6-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XZHCSECEWIGEOV-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-2-27-20(25)18-16(12-28-17(24)9-8-14-10-11-29-13-14)22-21(26)23-19(18)15-6-4-3-5-7-15/h3-11,13,19H,2,12H2,1H3,(H2,22,23,26)/b9-8+.
What are the key properties of ethyl 2-oxo-4-phenyl-6-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 2-oxo-4-phenyl-6-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-4-phenyl-6-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 24564749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).