(3aS,6aS)-5-(2-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one

C13H14N4OS — CID 163309388

IUPAC(3aS,6aS)-5-(2-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
SMILESCc1nc(N2C[C@@H]3CNC(=O)[C@@H]3C2)c2sccc2n1
InChIInChI=1S/C13H14N4OS/c1-7-15-10-2-3-19-11(10)12(16-7)17-5-8-4-14-13(18)9(8)6-17/h2-3,8-9H,4-6H2,1H3,(H,14,18)/t8-,9+/m0/s1
InChIKeyYEQGPLMCOBOSCU-DTWKUNHWSA-N
MW274.35 g/mol
LogP1.18
Rot. Bonds1

About (3aS,6aS)-5-(2-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one

(3aS,6aS)-5-(2-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one (PubChem CID 163309388) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is (3aS,6aS)-5-(2-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one.

Molecular Properties

Compound Name(3aS,6aS)-5-(2-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
PubChem CID163309388
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name(3aS,6aS)-5-(2-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
SMILESCc1nc(N2C[C@@H]3CNC(=O)[C@@H]3C2)c2sccc2n1
InChIInChI=1S/C13H14N4OS/c1-7-15-10-2-3-19-11(10)12(16-7)17-5-8-4-14-13(18)9(8)6-17/h2-3,8-9H,4-6H2,1H3,(H,14,18)/t8-,9+/m0/s1
InChIKeyYEQGPLMCOBOSCU-DTWKUNHWSA-N
XLogP1.18
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-5-(2-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(2-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The IUPAC name of (3aS,6aS)-5-(2-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one (CID 163309388) is (3aS,6aS)-5-(2-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one.
What is the SMILES notation for (3aS,6aS)-5-(2-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The canonical SMILES for (3aS,6aS)-5-(2-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one is Cc1nc(N2C[C@@H]3CNC(=O)[C@@H]3C2)c2sccc2n1.
What is the InChIKey of (3aS,6aS)-5-(2-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The InChIKey is YEQGPLMCOBOSCU-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-7-15-10-2-3-19-11(10)12(16-7)17-5-8-4-14-13(18)9(8)6-17/h2-3,8-9H,4-6H2,1H3,(H,14,18)/t8-,9+/m0/s1.
What are the key properties of (3aS,6aS)-5-(2-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
(3aS,6aS)-5-(2-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one has a molecular weight of 274.35 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(2-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one is sourced from PubChem (CID 163309388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).