1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-thiophen-2-ylethanone

C18H21N3O3S2 — CID 72839858

IUPAC1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCN(Cc2ccccn2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H21N3O3S2/c22-18(10-15-5-3-9-25-15)21-8-7-20(11-14-4-1-2-6-19-14)16-12-26(23,24)13-17(16)21/h1-6,9,16-17H,7-8,10-13H2/t16-,17+/m1/s1
InChIKeyPDCYQUBTICWMMR-SJORKVTESA-N
MW391.52 g/mol
LogP1.20
Rot. Bonds4

About 1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-thiophen-2-ylethanone

1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-thiophen-2-ylethanone (PubChem CID 72839858) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-thiophen-2-ylethanone
PubChem CID72839858
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC Name1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCN(Cc2ccccn2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H21N3O3S2/c22-18(10-15-5-3-9-25-15)21-8-7-20(11-14-4-1-2-6-19-14)16-12-26(23,24)13-17(16)21/h1-6,9,16-17H,7-8,10-13H2/t16-,17+/m1/s1
InChIKeyPDCYQUBTICWMMR-SJORKVTESA-N
XLogP1.20
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-thiophen-2-ylethanone with MolForge

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Related Compounds

(4aR,7aS)-6,6-dioxo-N-propan-2-yl-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70723088
1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]cyclopropane-1-carboxamide
CID 70711846
1-[1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-thiophen-2-ylbutan-1-one
CID 156604316
1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-hydroxypropan-1-one
CID 70731593
[(4aS,7aR)-1-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-thiophen-2-ylmethanone
CID 133113246
1-[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-2-ylethanone
CID 97362588
1-[4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 156604416
1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-hydroxyphenyl)ethanone
CID 70735293
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
1-(3-pyridin-2-yloxyazetidin-1-yl)-2-thiophen-2-ylethanone
CID 122247181
1-(3-pyridin-2-ylpyrrolidin-1-yl)-2-thiophen-2-ylethanone
CID 71801548
1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-ethoxyethanone
CID 70735044

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-thiophen-2-ylethanone (CID 72839858) is 1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCN(Cc2ccccn2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-thiophen-2-ylethanone?
The InChIKey is PDCYQUBTICWMMR-SJORKVTESA-N. The full InChI is InChI=1S/C18H21N3O3S2/c22-18(10-15-5-3-9-25-15)21-8-7-20(11-14-4-1-2-6-19-14)16-12-26(23,24)13-17(16)21/h1-6,9,16-17H,7-8,10-13H2/t16-,17+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-thiophen-2-ylethanone?
1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-thiophen-2-ylethanone has a molecular weight of 391.52 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 72839858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).