ethyl 6-(1-benzofuran-2-carbonyloxymethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H18N2O6S — CID 42987541

IUPACethyl 6-(1-benzofuran-2-carbonyloxymethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cc3ccccc3o2)NC(=O)NC1c1cccs1
InChIInChI=1S/C21H18N2O6S/c1-2-27-20(25)17-13(22-21(26)23-18(17)16-8-5-9-30-16)11-28-19(24)15-10-12-6-3-4-7-14(12)29-15/h3-10,18H,2,11H2,1H3,(H2,22,23,26)
InChIKeyPKZSOGZALDDKGZ-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.52
Rot. Bonds6

About ethyl 6-(1-benzofuran-2-carbonyloxymethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-(1-benzofuran-2-carbonyloxymethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 42987541) has the molecular formula C21H18N2O6S and a molecular weight of 426.45 g/mol. Its IUPAC name is ethyl 6-(1-benzofuran-2-carbonyloxymethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(1-benzofuran-2-carbonyloxymethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID42987541
Molecular FormulaC21H18N2O6S
Molecular Weight426.45 g/mol
Exact Mass426.09
IUPAC Nameethyl 6-(1-benzofuran-2-carbonyloxymethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cc3ccccc3o2)NC(=O)NC1c1cccs1
InChIInChI=1S/C21H18N2O6S/c1-2-27-20(25)17-13(22-21(26)23-18(17)16-8-5-9-30-16)11-28-19(24)15-10-12-6-3-4-7-14(12)29-15/h3-10,18H,2,11H2,1H3,(H2,22,23,26)
InChIKeyPKZSOGZALDDKGZ-UHFFFAOYSA-N
XLogP3.52
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1-benzofuran-2-carbonyloxymethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(1-benzofuran-2-carbonyloxymethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 42987541) is ethyl 6-(1-benzofuran-2-carbonyloxymethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(1-benzofuran-2-carbonyloxymethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(1-benzofuran-2-carbonyloxymethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2cc3ccccc3o2)NC(=O)NC1c1cccs1.
What is the InChIKey of ethyl 6-(1-benzofuran-2-carbonyloxymethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is PKZSOGZALDDKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6S/c1-2-27-20(25)17-13(22-21(26)23-18(17)16-8-5-9-30-16)11-28-19(24)15-10-12-6-3-4-7-14(12)29-15/h3-10,18H,2,11H2,1H3,(H2,22,23,26).
What are the key properties of ethyl 6-(1-benzofuran-2-carbonyloxymethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-(1-benzofuran-2-carbonyloxymethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 426.45 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1-benzofuran-2-carbonyloxymethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 42987541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).