7-[[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C14H17N3O3S2 — CID 136585971

IUPAC7-[[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cn2c(=O)cc(CN3C[C@@H]4CS(=O)(=O)C[C@@H]4C3)nc2s1
InChIInChI=1S/C14H17N3O3S2/c1-9-3-17-13(18)2-12(15-14(17)21-9)6-16-4-10-7-22(19,20)8-11(10)5-16/h2-3,10-11H,4-8H2,1H3/t10-,11+
InChIKeyWVYYZEUIZSDCEM-PHIMTYICSA-N
MW339.44 g/mol
LogP0.54
Rot. Bonds2

About 7-[[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 136585971) has the molecular formula C14H17N3O3S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 7-[[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID136585971
Molecular FormulaC14H17N3O3S2
Molecular Weight339.44 g/mol
Exact Mass339.07
IUPAC Name7-[[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cn2c(=O)cc(CN3C[C@@H]4CS(=O)(=O)C[C@@H]4C3)nc2s1
InChIInChI=1S/C14H17N3O3S2/c1-9-3-17-13(18)2-12(15-14(17)21-9)6-16-4-10-7-22(19,20)8-11(10)5-16/h2-3,10-11H,4-8H2,1H3/t10-,11+
InChIKeyWVYYZEUIZSDCEM-PHIMTYICSA-N
XLogP0.54
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 136585971) is 7-[[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1cn2c(=O)cc(CN3C[C@@H]4CS(=O)(=O)C[C@@H]4C3)nc2s1.
What is the InChIKey of 7-[[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is WVYYZEUIZSDCEM-PHIMTYICSA-N. The full InChI is InChI=1S/C14H17N3O3S2/c1-9-3-17-13(18)2-12(15-14(17)21-9)6-16-4-10-7-22(19,20)8-11(10)5-16/h2-3,10-11H,4-8H2,1H3/t10-,11+.
What are the key properties of 7-[[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 339.44 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 136585971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).