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

C17H22N4O4S — CID 70786420

IUPAC[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone
SMILESCCN1CCN(C(=O)c2cc(-c3ccc(C)o3)[nH]n2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H22N4O4S/c1-3-20-6-7-21(15-10-26(23,24)9-14(15)20)17(22)13-8-12(18-19-13)16-5-4-11(2)25-16/h4-5,8,14-15H,3,6-7,9-10H2,1-2H3,(H,18,19)/t14-,15+/m1/s1
InChIKeyAHGPHRWPXWBGER-CABCVRRESA-N
MW378.45 g/mol
LogP0.92
Rot. Bonds3

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

[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone (PubChem CID 70786420) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone
PubChem CID70786420
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone
SMILESCCN1CCN(C(=O)c2cc(-c3ccc(C)o3)[nH]n2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H22N4O4S/c1-3-20-6-7-21(15-10-26(23,24)9-14(15)20)17(22)13-8-12(18-19-13)16-5-4-11(2)25-16/h4-5,8,14-15H,3,6-7,9-10H2,1-2H3,(H,18,19)/t14-,15+/m1/s1
InChIKeyAHGPHRWPXWBGER-CABCVRRESA-N
XLogP0.92
TPSA99.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone (CID 70786420) is [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone is CCN1CCN(C(=O)c2cc(-c3ccc(C)o3)[nH]n2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone?
The InChIKey is AHGPHRWPXWBGER-CABCVRRESA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-3-20-6-7-21(15-10-26(23,24)9-14(15)20)17(22)13-8-12(18-19-13)16-5-4-11(2)25-16/h4-5,8,14-15H,3,6-7,9-10H2,1-2H3,(H,18,19)/t14-,15+/m1/s1.
What are the key properties of [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone?
[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone has a molecular weight of 378.45 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 70786420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).