[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone

C16H20N6O3S — CID 70731919

IUPAC[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone
SMILESCCc1cc(C(=O)N2CCN(c3ncccn3)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1
InChIInChI=1S/C16H20N6O3S/c1-2-11-8-12(20-19-11)15(23)21-6-7-22(16-17-4-3-5-18-16)14-10-26(24,25)9-13(14)21/h3-5,8,13-14H,2,6-7,9-10H2,1H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyLTXCNQUSWJRXCW-UONOGXRCSA-N
MW376.44 g/mol
LogP-0.11
Rot. Bonds3

About [(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone

[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone (PubChem CID 70731919) has the molecular formula C16H20N6O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is [(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone
PubChem CID70731919
Molecular FormulaC16H20N6O3S
Molecular Weight376.44 g/mol
Exact Mass376.13
IUPAC Name[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone
SMILESCCc1cc(C(=O)N2CCN(c3ncccn3)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1
InChIInChI=1S/C16H20N6O3S/c1-2-11-8-12(20-19-11)15(23)21-6-7-22(16-17-4-3-5-18-16)14-10-26(24,25)9-13(14)21/h3-5,8,13-14H,2,6-7,9-10H2,1H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyLTXCNQUSWJRXCW-UONOGXRCSA-N
XLogP-0.11
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone (CID 70731919) is [(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone is CCc1cc(C(=O)N2CCN(c3ncccn3)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1.
What is the InChIKey of [(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone?
The InChIKey is LTXCNQUSWJRXCW-UONOGXRCSA-N. The full InChI is InChI=1S/C16H20N6O3S/c1-2-11-8-12(20-19-11)15(23)21-6-7-22(16-17-4-3-5-18-16)14-10-26(24,25)9-13(14)21/h3-5,8,13-14H,2,6-7,9-10H2,1H3,(H,19,20)/t13-,14+/m0/s1.
What are the key properties of [(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone?
[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone has a molecular weight of 376.44 g/mol, XLogP of -0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 70731919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).