ethyl 3-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate

C19H18N2O6S — CID 135780549

IUPACethyl 3-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CSc1nc(CC(=O)OC)cc(=O)[nH]1
InChIInChI=1S/C19H18N2O6S/c1-3-26-18(24)17-13(12-6-4-5-7-14(12)27-17)10-28-19-20-11(8-15(22)21-19)9-16(23)25-2/h4-8H,3,9-10H2,1-2H3,(H,20,21,22)
InChIKeyXXFMABXTWRDHMM-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.70
Rot. Bonds7

About ethyl 3-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate

ethyl 3-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate (PubChem CID 135780549) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is ethyl 3-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
PubChem CID135780549
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Nameethyl 3-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CSc1nc(CC(=O)OC)cc(=O)[nH]1
InChIInChI=1S/C19H18N2O6S/c1-3-26-18(24)17-13(12-6-4-5-7-14(12)27-17)10-28-19-20-11(8-15(22)21-19)9-16(23)25-2/h4-8H,3,9-10H2,1-2H3,(H,20,21,22)
InChIKeyXXFMABXTWRDHMM-UHFFFAOYSA-N
XLogP2.70
TPSA111.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

methyl 2-[2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596851
methyl 2-[6-oxo-2-[(2-phenoxyphenyl)methylsulfanyl]-1H-pyrimidin-4-yl]acetate
CID 135780647
ethyl 2-(2-ethylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetate
CID 136736996
ethyl 3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 18079432
(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 2-oxo-1H-quinoline-4-carboxylate
CID 8853364
methyl 2-[2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596972
methyl 3-(2-methoxy-2-oxoethyl)-1-benzofuran-2-carboxylate
CID 10514679
ethyl 4-[[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]amino]benzoate
CID 136615686
ethyl 3-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 33228357
ethyl 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 2120241
methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596918
ethyl 3-methoxy-1-benzofuran-2-carboxylate
CID 10922024

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate (CID 135780549) is ethyl 3-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1CSc1nc(CC(=O)OC)cc(=O)[nH]1.
What is the InChIKey of ethyl 3-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate?
The InChIKey is XXFMABXTWRDHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6S/c1-3-26-18(24)17-13(12-6-4-5-7-14(12)27-17)10-28-19-20-11(8-15(22)21-19)9-16(23)25-2/h4-8H,3,9-10H2,1-2H3,(H,20,21,22).
What are the key properties of ethyl 3-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate?
ethyl 3-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate has a molecular weight of 402.43 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 135780549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).