ethyl (4S)-4-(5-methylfuran-2-yl)-2-oxo-6-[(2-quinoxalin-2-ylsulfanylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H22N4O6S — CID 25475320

IUPACethyl (4S)-4-(5-methylfuran-2-yl)-2-oxo-6-[(2-quinoxalin-2-ylsulfanylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CSc2cnc3ccccc3n2)NC(=O)N[C@@H]1c1ccc(C)o1
InChIInChI=1S/C23H22N4O6S/c1-3-31-22(29)20-16(26-23(30)27-21(20)17-9-8-13(2)33-17)11-32-19(28)12-34-18-10-24-14-6-4-5-7-15(14)25-18/h4-10,21H,3,11-12H2,1-2H3,(H2,26,27,30)/t21-/m1/s1
InChIKeyXLOBXIHKDRWSBH-OAQYLSRUSA-N
MW482.52 g/mol
LogP3.04
Rot. Bonds8

About ethyl (4S)-4-(5-methylfuran-2-yl)-2-oxo-6-[(2-quinoxalin-2-ylsulfanylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-(5-methylfuran-2-yl)-2-oxo-6-[(2-quinoxalin-2-ylsulfanylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 25475320) has the molecular formula C23H22N4O6S and a molecular weight of 482.52 g/mol. Its IUPAC name is ethyl (4S)-4-(5-methylfuran-2-yl)-2-oxo-6-[(2-quinoxalin-2-ylsulfanylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(5-methylfuran-2-yl)-2-oxo-6-[(2-quinoxalin-2-ylsulfanylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID25475320
Molecular FormulaC23H22N4O6S
Molecular Weight482.52 g/mol
Exact Mass482.13
IUPAC Nameethyl (4S)-4-(5-methylfuran-2-yl)-2-oxo-6-[(2-quinoxalin-2-ylsulfanylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CSc2cnc3ccccc3n2)NC(=O)N[C@@H]1c1ccc(C)o1
InChIInChI=1S/C23H22N4O6S/c1-3-31-22(29)20-16(26-23(30)27-21(20)17-9-8-13(2)33-17)11-32-19(28)12-34-18-10-24-14-6-4-5-7-15(14)25-18/h4-10,21H,3,11-12H2,1-2H3,(H2,26,27,30)/t21-/m1/s1
InChIKeyXLOBXIHKDRWSBH-OAQYLSRUSA-N
XLogP3.04
TPSA132.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl (4R)-4-(5-methylfuran-2-yl)-2-oxo-6-[(1-phenylimidazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 39977293
ethyl 6-[[2-(furan-2-carbonylamino)acetyl]oxymethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43053168
ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43053150
ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[(2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42952224
ethyl 4-(5-methylfuran-2-yl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42946302
ethyl 6-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24677578
ethyl 6-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46602781
ethyl 6-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43053137
ethyl 4-(5-methylfuran-2-yl)-6-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42952379
ethyl (4R)-6-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]oxymethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25474592
ethyl (4R)-6-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51933252
ethyl 4-(4-methoxyphenyl)-2-oxo-6-[[2-(4-oxoquinazolin-3-yl)acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46792894

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(5-methylfuran-2-yl)-2-oxo-6-[(2-quinoxalin-2-ylsulfanylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-(5-methylfuran-2-yl)-2-oxo-6-[(2-quinoxalin-2-ylsulfanylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 25475320) is ethyl (4S)-4-(5-methylfuran-2-yl)-2-oxo-6-[(2-quinoxalin-2-ylsulfanylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(5-methylfuran-2-yl)-2-oxo-6-[(2-quinoxalin-2-ylsulfanylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-(5-methylfuran-2-yl)-2-oxo-6-[(2-quinoxalin-2-ylsulfanylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)CSc2cnc3ccccc3n2)NC(=O)N[C@@H]1c1ccc(C)o1.
What is the InChIKey of ethyl (4S)-4-(5-methylfuran-2-yl)-2-oxo-6-[(2-quinoxalin-2-ylsulfanylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XLOBXIHKDRWSBH-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H22N4O6S/c1-3-31-22(29)20-16(26-23(30)27-21(20)17-9-8-13(2)33-17)11-32-19(28)12-34-18-10-24-14-6-4-5-7-15(14)25-18/h4-10,21H,3,11-12H2,1-2H3,(H2,26,27,30)/t21-/m1/s1.
What are the key properties of ethyl (4S)-4-(5-methylfuran-2-yl)-2-oxo-6-[(2-quinoxalin-2-ylsulfanylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-(5-methylfuran-2-yl)-2-oxo-6-[(2-quinoxalin-2-ylsulfanylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 482.52 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(5-methylfuran-2-yl)-2-oxo-6-[(2-quinoxalin-2-ylsulfanylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 25475320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).