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

C17H25N5O3S — CID 70778624

IUPAC2-[(4aS,7aR)-6,6-dioxo-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21)N1CCCCC1
InChIInChI=1S/C17H25N5O3S/c23-16(20-7-2-1-3-8-20)11-21-9-10-22(17-18-5-4-6-19-17)15-13-26(24,25)12-14(15)21/h4-6,14-15H,1-3,7-13H2/t14-,15+/m0/s1
InChIKeyRIYGMGVWDKFHAI-LSDHHAIUSA-N
MW379.49 g/mol
LogP-0.22
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]-1-piperidin-1-ylethanone

2-[(4aS,7aR)-6,6-dioxo-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-1-piperidin-1-ylethanone (PubChem CID 70778624) has the molecular formula C17H25N5O3S and a molecular weight of 379.49 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]-1-piperidin-1-ylethanone.

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]-1-piperidin-1-ylethanone
PubChem CID70778624
Molecular FormulaC17H25N5O3S
Molecular Weight379.49 g/mol
Exact Mass379.17
IUPAC Name2-[(4aS,7aR)-6,6-dioxo-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21)N1CCCCC1
InChIInChI=1S/C17H25N5O3S/c23-16(20-7-2-1-3-8-20)11-21-9-10-22(17-18-5-4-6-19-17)15-13-26(24,25)12-14(15)21/h4-6,14-15H,1-3,7-13H2/t14-,15+/m0/s1
InChIKeyRIYGMGVWDKFHAI-LSDHHAIUSA-N
XLogP-0.22
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 5-0.22
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]-1-piperidin-1-ylethanone 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]-1-piperidin-1-ylethanone?
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]-1-piperidin-1-ylethanone (CID 70778624) is 2-[(4aS,7aR)-6,6-dioxo-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-1-piperidin-1-ylethanone.
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]-1-piperidin-1-ylethanone?
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]-1-piperidin-1-ylethanone is O=C(CN1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21)N1CCCCC1.
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]-1-piperidin-1-ylethanone?
The InChIKey is RIYGMGVWDKFHAI-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H25N5O3S/c23-16(20-7-2-1-3-8-20)11-21-9-10-22(17-18-5-4-6-19-17)15-13-26(24,25)12-14(15)21/h4-6,14-15H,1-3,7-13H2/t14-,15+/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]-1-piperidin-1-ylethanone?
2-[(4aS,7aR)-6,6-dioxo-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 379.49 g/mol, XLogP of -0.22, 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]-1-piperidin-1-ylethanone is sourced from PubChem (CID 70778624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).