2-[2-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one

C16H24N4O5S — CID 72921638

IUPAC2-[2-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one
SMILESCc1cc(=O)n(CC(=O)N2CCN(CCO)[C@@H]3CS(=O)(=O)C[C@@H]32)nc1C
InChIInChI=1S/C16H24N4O5S/c1-11-7-15(22)20(17-12(11)2)8-16(23)19-4-3-18(5-6-21)13-9-26(24,25)10-14(13)19/h7,13-14,21H,3-6,8-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyUNOQVXVYBYCTIS-KGLIPLIRSA-N
MW384.46 g/mol
LogP-1.84
Rot. Bonds4

About 2-[2-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one

2-[2-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one (PubChem CID 72921638) has the molecular formula C16H24N4O5S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-[2-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one
PubChem CID72921638
Molecular FormulaC16H24N4O5S
Molecular Weight384.46 g/mol
Exact Mass384.15
IUPAC Name2-[2-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one
SMILESCc1cc(=O)n(CC(=O)N2CCN(CCO)[C@@H]3CS(=O)(=O)C[C@@H]32)nc1C
InChIInChI=1S/C16H24N4O5S/c1-11-7-15(22)20(17-12(11)2)8-16(23)19-4-3-18(5-6-21)13-9-26(24,25)10-14(13)19/h7,13-14,21H,3-6,8-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyUNOQVXVYBYCTIS-KGLIPLIRSA-N
XLogP-1.84
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 5-1.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one with MolForge

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Related Compounds

1-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 72866519
1-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-hydroxyphenyl)ethanone
CID 72885103
2-(1-ethylpiperidin-4-yl)-1-[1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
CID 156604478
1-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 72854191
[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 72899606
[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-ethylphenyl)methanone
CID 72941364
2-[2-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one
CID 86283692
[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylsulfanylphenyl)methanone
CID 72863516
[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-chloro-5-fluorophenyl)methanone
CID 72913507
[(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-chloro-4-fluorophenyl)methanone
CID 133131741
1-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-phenylimidazol-1-yl)ethanone
CID 72843736
2-[(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 133118358

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one?
The IUPAC name of 2-[2-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one (CID 72921638) is 2-[2-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one.
What is the SMILES notation for 2-[2-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one?
The canonical SMILES for 2-[2-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one is Cc1cc(=O)n(CC(=O)N2CCN(CCO)[C@@H]3CS(=O)(=O)C[C@@H]32)nc1C.
What is the InChIKey of 2-[2-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one?
The InChIKey is UNOQVXVYBYCTIS-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H24N4O5S/c1-11-7-15(22)20(17-12(11)2)8-16(23)19-4-3-18(5-6-21)13-9-26(24,25)10-14(13)19/h7,13-14,21H,3-6,8-10H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of 2-[2-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one?
2-[2-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one has a molecular weight of 384.46 g/mol, XLogP of -1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one is sourced from PubChem (CID 72921638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).