ethyl 5-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanylmethyl]-2-oxo-1,3-dihydroimidazole-4-carboxylate

C13H16N4O5S — CID 7241775

IUPACethyl 5-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanylmethyl]-2-oxo-1,3-dihydroimidazole-4-carboxylate
SMILESCCOC(=O)c1[nH]c(=O)[nH]c1CSC1=NC(=O)[C@@H](CC)C(=O)N1
InChIInChI=1S/C13H16N4O5S/c1-3-6-9(18)16-13(17-10(6)19)23-5-7-8(11(20)22-4-2)15-12(21)14-7/h6H,3-5H2,1-2H3,(H2,14,15,21)(H,16,17,18,19)
InChIKeyNHASCKRQHGGQLC-UHFFFAOYSA-N
MW340.36 g/mol
LogP0.15
Rot. Bonds5

About ethyl 5-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanylmethyl]-2-oxo-1,3-dihydroimidazole-4-carboxylate

ethyl 5-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanylmethyl]-2-oxo-1,3-dihydroimidazole-4-carboxylate (PubChem CID 7241775) has the molecular formula C13H16N4O5S and a molecular weight of 340.36 g/mol. Its IUPAC name is ethyl 5-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanylmethyl]-2-oxo-1,3-dihydroimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanylmethyl]-2-oxo-1,3-dihydroimidazole-4-carboxylate
PubChem CID7241775
Molecular FormulaC13H16N4O5S
Molecular Weight340.36 g/mol
Exact Mass340.08
IUPAC Nameethyl 5-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanylmethyl]-2-oxo-1,3-dihydroimidazole-4-carboxylate
SMILESCCOC(=O)c1[nH]c(=O)[nH]c1CSC1=NC(=O)[C@@H](CC)C(=O)N1
InChIInChI=1S/C13H16N4O5S/c1-3-6-9(18)16-13(17-10(6)19)23-5-7-8(11(20)22-4-2)15-12(21)14-7/h6H,3-5H2,1-2H3,(H2,14,15,21)(H,16,17,18,19)
InChIKeyNHASCKRQHGGQLC-UHFFFAOYSA-N
XLogP0.15
TPSA133.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanylmethyl]-2-oxo-1,3-dihydroimidazole-4-carboxylate?
The IUPAC name of ethyl 5-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanylmethyl]-2-oxo-1,3-dihydroimidazole-4-carboxylate (CID 7241775) is ethyl 5-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanylmethyl]-2-oxo-1,3-dihydroimidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanylmethyl]-2-oxo-1,3-dihydroimidazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanylmethyl]-2-oxo-1,3-dihydroimidazole-4-carboxylate is CCOC(=O)c1[nH]c(=O)[nH]c1CSC1=NC(=O)[C@@H](CC)C(=O)N1.
What is the InChIKey of ethyl 5-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanylmethyl]-2-oxo-1,3-dihydroimidazole-4-carboxylate?
The InChIKey is NHASCKRQHGGQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O5S/c1-3-6-9(18)16-13(17-10(6)19)23-5-7-8(11(20)22-4-2)15-12(21)14-7/h6H,3-5H2,1-2H3,(H2,14,15,21)(H,16,17,18,19).
What are the key properties of ethyl 5-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanylmethyl]-2-oxo-1,3-dihydroimidazole-4-carboxylate?
ethyl 5-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanylmethyl]-2-oxo-1,3-dihydroimidazole-4-carboxylate has a molecular weight of 340.36 g/mol, XLogP of 0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanylmethyl]-2-oxo-1,3-dihydroimidazole-4-carboxylate is sourced from PubChem (CID 7241775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).