ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H24N2O6S — CID 42946298

IUPACethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2ccc3c(c2)OCCCO3)NC(=O)NC1c1ccc(C)o1
InChIInChI=1S/C22H24N2O6S/c1-3-27-21(25)19-15(23-22(26)24-20(19)17-7-5-13(2)30-17)12-31-14-6-8-16-18(11-14)29-10-4-9-28-16/h5-8,11,20H,3-4,9-10,12H2,1-2H3,(H2,23,24,26)
InChIKeyFPMHVUPSKCOEAG-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.71
Rot. Bonds6

About ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 42946298) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID42946298
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Nameethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2ccc3c(c2)OCCCO3)NC(=O)NC1c1ccc(C)o1
InChIInChI=1S/C22H24N2O6S/c1-3-27-21(25)19-15(23-22(26)24-20(19)17-7-5-13(2)30-17)12-31-14-6-8-16-18(11-14)29-10-4-9-28-16/h5-8,11,20H,3-4,9-10,12H2,1-2H3,(H2,23,24,26)
InChIKeyFPMHVUPSKCOEAG-UHFFFAOYSA-N
XLogP3.71
TPSA99.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-(1,3-benzodioxol-5-yl)-6-[(4-fluorophenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4916491
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 (4S)-6-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25473785
ethyl (4S)-6-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 39977275
ethyl 6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24677607
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-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24677578
ethyl 6-[(4-ethoxyphenyl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55463748
ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1258460
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 (4S)-4-(5-methylfuran-2-yl)-2-oxo-6-[[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 39977268
ethyl 4-(2,5-dimethylphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4915795

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 42946298) is ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2ccc3c(c2)OCCCO3)NC(=O)NC1c1ccc(C)o1.
What is the InChIKey of ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FPMHVUPSKCOEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-3-27-21(25)19-15(23-22(26)24-20(19)17-7-5-13(2)30-17)12-31-14-6-8-16-18(11-14)29-10-4-9-28-16/h5-8,11,20H,3-4,9-10,12H2,1-2H3,(H2,23,24,26).
What are the key properties of ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 444.51 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 42946298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).