5-ethyl-6-methyl-3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one

C21H28N4O3S2 — CID 35159818

IUPAC5-ethyl-6-methyl-3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCCCc1noc([C@@H](C)Sc2nc3sc(C)c(CC)c3c(=O)n2C[C@@H]2CCCO2)n1
InChIInChI=1S/C21H28N4O3S2/c1-5-8-16-22-18(28-24-16)13(4)30-21-23-19-17(15(6-2)12(3)29-19)20(26)25(21)11-14-9-7-10-27-14/h13-14H,5-11H2,1-4H3/t13-,14+/m1/s1
InChIKeyWBYKHUAYPUHQPA-KGLIPLIRSA-N
MW448.61 g/mol
LogP4.70
Rot. Bonds8

About 5-ethyl-6-methyl-3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one

5-ethyl-6-methyl-3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one (PubChem CID 35159818) has the molecular formula C21H28N4O3S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 5-ethyl-6-methyl-3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-ethyl-6-methyl-3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
PubChem CID35159818
Molecular FormulaC21H28N4O3S2
Molecular Weight448.61 g/mol
Exact Mass448.16
IUPAC Name5-ethyl-6-methyl-3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCCCc1noc([C@@H](C)Sc2nc3sc(C)c(CC)c3c(=O)n2C[C@@H]2CCCO2)n1
InChIInChI=1S/C21H28N4O3S2/c1-5-8-16-22-18(28-24-16)13(4)30-21-23-19-17(15(6-2)12(3)29-19)20(26)25(21)11-14-9-7-10-27-14/h13-14H,5-11H2,1-4H3/t13-,14+/m1/s1
InChIKeyWBYKHUAYPUHQPA-KGLIPLIRSA-N
XLogP4.70
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-ethyl-6-methyl-3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-methyl-3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-ethyl-6-methyl-3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one (CID 35159818) is 5-ethyl-6-methyl-3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-ethyl-6-methyl-3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-ethyl-6-methyl-3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one is CCCc1noc([C@@H](C)Sc2nc3sc(C)c(CC)c3c(=O)n2C[C@@H]2CCCO2)n1.
What is the InChIKey of 5-ethyl-6-methyl-3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is WBYKHUAYPUHQPA-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H28N4O3S2/c1-5-8-16-22-18(28-24-16)13(4)30-21-23-19-17(15(6-2)12(3)29-19)20(26)25(21)11-14-9-7-10-27-14/h13-14H,5-11H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of 5-ethyl-6-methyl-3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one?
5-ethyl-6-methyl-3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 448.61 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-methyl-3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 35159818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).