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

C17H19N3O3S2 — CID 169418081

IUPAC[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[3-(1,2-thiazol-4-yl)phenyl]methanone
SMILESCN1CCN(C(=O)c2cccc(-c3cnsc3)c2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H19N3O3S2/c1-19-5-6-20(16-11-25(22,23)10-15(16)19)17(21)13-4-2-3-12(7-13)14-8-18-24-9-14/h2-4,7-9,15-16H,5-6,10-11H2,1H3/t15-,16+/m1/s1
InChIKeyDIEWPZXYTRYOQP-CVEARBPZSA-N
MW377.49 g/mol
LogP1.36
Rot. Bonds2

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

[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[3-(1,2-thiazol-4-yl)phenyl]methanone (PubChem CID 169418081) has the molecular formula C17H19N3O3S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[3-(1,2-thiazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[3-(1,2-thiazol-4-yl)phenyl]methanone
PubChem CID169418081
Molecular FormulaC17H19N3O3S2
Molecular Weight377.49 g/mol
Exact Mass377.09
IUPAC Name[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[3-(1,2-thiazol-4-yl)phenyl]methanone
SMILESCN1CCN(C(=O)c2cccc(-c3cnsc3)c2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H19N3O3S2/c1-19-5-6-20(16-11-25(22,23)10-15(16)19)17(21)13-4-2-3-12(7-13)14-8-18-24-9-14/h2-4,7-9,15-16H,5-6,10-11H2,1H3/t15-,16+/m1/s1
InChIKeyDIEWPZXYTRYOQP-CVEARBPZSA-N
XLogP1.36
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[3-(1,2-thiazol-4-yl)phenyl]methanone?
The IUPAC name of [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[3-(1,2-thiazol-4-yl)phenyl]methanone (CID 169418081) is [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[3-(1,2-thiazol-4-yl)phenyl]methanone.
What is the SMILES notation for [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[3-(1,2-thiazol-4-yl)phenyl]methanone?
The canonical SMILES for [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[3-(1,2-thiazol-4-yl)phenyl]methanone is CN1CCN(C(=O)c2cccc(-c3cnsc3)c2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[3-(1,2-thiazol-4-yl)phenyl]methanone?
The InChIKey is DIEWPZXYTRYOQP-CVEARBPZSA-N. The full InChI is InChI=1S/C17H19N3O3S2/c1-19-5-6-20(16-11-25(22,23)10-15(16)19)17(21)13-4-2-3-12(7-13)14-8-18-24-9-14/h2-4,7-9,15-16H,5-6,10-11H2,1H3/t15-,16+/m1/s1.
What are the key properties of [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[3-(1,2-thiazol-4-yl)phenyl]methanone?
[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[3-(1,2-thiazol-4-yl)phenyl]methanone has a molecular weight of 377.49 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[3-(1,2-thiazol-4-yl)phenyl]methanone is sourced from PubChem (CID 169418081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).