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

C20H23N3O3S — CID 70706505

IUPAC[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(6-phenyl-2-pyridinyl)methanone
SMILESCCN1CCN(C(=O)c2cccc(-c3ccccc3)n2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C20H23N3O3S/c1-2-22-11-12-23(19-14-27(25,26)13-18(19)22)20(24)17-10-6-9-16(21-17)15-7-4-3-5-8-15/h3-10,18-19H,2,11-14H2,1H3/t18-,19+/m1/s1
InChIKeyHKPYUUMKZDTFJF-MOPGFXCFSA-N
MW385.49 g/mol
LogP1.69
Rot. Bonds3

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

[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(6-phenyl-2-pyridinyl)methanone (PubChem CID 70706505) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 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]-(6-phenyl-2-pyridinyl)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]-(6-phenyl-2-pyridinyl)methanone
PubChem CID70706505
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(6-phenyl-2-pyridinyl)methanone
SMILESCCN1CCN(C(=O)c2cccc(-c3ccccc3)n2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C20H23N3O3S/c1-2-22-11-12-23(19-14-27(25,26)13-18(19)22)20(24)17-10-6-9-16(21-17)15-7-4-3-5-8-15/h3-10,18-19H,2,11-14H2,1H3/t18-,19+/m1/s1
InChIKeyHKPYUUMKZDTFJF-MOPGFXCFSA-N
XLogP1.69
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(6-phenyl-2-pyridinyl)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]-(6-phenyl-2-pyridinyl)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]-(6-phenyl-2-pyridinyl)methanone (CID 70706505) is [(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(6-phenyl-2-pyridinyl)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]-(6-phenyl-2-pyridinyl)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]-(6-phenyl-2-pyridinyl)methanone is CCN1CCN(C(=O)c2cccc(-c3ccccc3)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]-(6-phenyl-2-pyridinyl)methanone?
The InChIKey is HKPYUUMKZDTFJF-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-2-22-11-12-23(19-14-27(25,26)13-18(19)22)20(24)17-10-6-9-16(21-17)15-7-4-3-5-8-15/h3-10,18-19H,2,11-14H2,1H3/t18-,19+/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]-(6-phenyl-2-pyridinyl)methanone?
[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(6-phenyl-2-pyridinyl)methanone has a molecular weight of 385.49 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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]-(6-phenyl-2-pyridinyl)methanone is sourced from PubChem (CID 70706505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).