2-[(4aS,7aR)-6,6-dioxo-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide

C14H21N5O3S — CID 70744531

IUPAC2-[(4aS,7aR)-6,6-dioxo-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C14H21N5O3S/c1-17(2)13(20)8-18-6-7-19(14-15-4-3-5-16-14)12-10-23(21,22)9-11(12)18/h3-5,11-12H,6-10H2,1-2H3/t11-,12+/m0/s1
InChIKeySOMSVIJXPCQFNQ-NWDGAFQWSA-N
MW339.42 g/mol
LogP-1.15
Rot. Bonds3

About 2-[(4aS,7aR)-6,6-dioxo-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide

2-[(4aS,7aR)-6,6-dioxo-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide (PubChem CID 70744531) has the molecular formula C14H21N5O3S and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-[(4aS,7aR)-6,6-dioxo-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(4aS,7aR)-6,6-dioxo-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
PubChem CID70744531
Molecular FormulaC14H21N5O3S
Molecular Weight339.42 g/mol
Exact Mass339.14
IUPAC Name2-[(4aS,7aR)-6,6-dioxo-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C14H21N5O3S/c1-17(2)13(20)8-18-6-7-19(14-15-4-3-5-16-14)12-10-23(21,22)9-11(12)18/h3-5,11-12H,6-10H2,1-2H3/t11-,12+/m0/s1
InChIKeySOMSVIJXPCQFNQ-NWDGAFQWSA-N
XLogP-1.15
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 5-1.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(4aS,7aR)-6,6-dioxo-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,7aR)-6,6-dioxo-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(4aS,7aR)-6,6-dioxo-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide (CID 70744531) is 2-[(4aS,7aR)-6,6-dioxo-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(4aS,7aR)-6,6-dioxo-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(4aS,7aR)-6,6-dioxo-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 2-[(4aS,7aR)-6,6-dioxo-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide?
The InChIKey is SOMSVIJXPCQFNQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H21N5O3S/c1-17(2)13(20)8-18-6-7-19(14-15-4-3-5-16-14)12-10-23(21,22)9-11(12)18/h3-5,11-12H,6-10H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of 2-[(4aS,7aR)-6,6-dioxo-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide?
2-[(4aS,7aR)-6,6-dioxo-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide has a molecular weight of 339.42 g/mol, XLogP of -1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,7aR)-6,6-dioxo-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 70744531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).