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

C13H20N4O3S — CID 70735823

IUPAC[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrazol-5-yl)methanone
SMILESCCCN1CCN(C(=O)c2ccn[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C13H20N4O3S/c1-2-5-16-6-7-17(13(18)10-3-4-14-15-10)12-9-21(19,20)8-11(12)16/h3-4,11-12H,2,5-9H2,1H3,(H,14,15)/t11-,12+/m1/s1
InChIKeyFGDBQVBIZYUAJA-NEPJUHHUSA-N
MW312.40 g/mol
LogP-0.26
Rot. Bonds3

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

[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 70735823) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID70735823
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrazol-5-yl)methanone
SMILESCCCN1CCN(C(=O)c2ccn[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C13H20N4O3S/c1-2-5-16-6-7-17(13(18)10-3-4-14-15-10)12-9-21(19,20)8-11(12)16/h3-4,11-12H,2,5-9H2,1H3,(H,14,15)/t11-,12+/m1/s1
InChIKeyFGDBQVBIZYUAJA-NEPJUHHUSA-N
XLogP-0.26
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrazol-5-yl)methanone (CID 70735823) is [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrazol-5-yl)methanone is CCCN1CCN(C(=O)c2ccn[nH]2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is FGDBQVBIZYUAJA-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-2-5-16-6-7-17(13(18)10-3-4-14-15-10)12-9-21(19,20)8-11(12)16/h3-4,11-12H,2,5-9H2,1H3,(H,14,15)/t11-,12+/m1/s1.
What are the key properties of [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrazol-5-yl)methanone?
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 312.40 g/mol, XLogP of -0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 70735823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).