1-[(4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one

C16H21N3O5S — CID 70740681

IUPAC1-[(4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)c2ncccc2O)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H21N3O5S/c1-10(2)15(21)18-6-7-19(12-9-25(23,24)8-11(12)18)16(22)14-13(20)4-3-5-17-14/h3-5,10-12,20H,6-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyPIDXUFJGQYRFIR-NEPJUHHUSA-N
MW367.43 g/mol
LogP-0.11
Rot. Bonds2

About 1-[(4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one

1-[(4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one (PubChem CID 70740681) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is 1-[(4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
PubChem CID70740681
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name1-[(4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)c2ncccc2O)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H21N3O5S/c1-10(2)15(21)18-6-7-19(12-9-25(23,24)8-11(12)18)16(22)14-13(20)4-3-5-17-14/h3-5,10-12,20H,6-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyPIDXUFJGQYRFIR-NEPJUHHUSA-N
XLogP-0.11
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4aS,7aR)-1-(3-methylthiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
CID 70758057
1-[(4aR,7aS)-1-(furan-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
CID 133118481
3-[(4aR,7aS)-4-(2-methylpropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-1-carbonyl]-1H-pyridin-2-one
CID 133124782
(4aS,7aR)-1-(2-hydroxybenzoyl)-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70741667
1-[(4aR,7aS)-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
CID 133121627
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 104954674
[(4aS,7aR)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-hydroxyphenyl)methanone
CID 133116243
2-methyl-1-[1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one
CID 78084278
(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(pyridine-4-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70743773
4-(3-hydroxypyridine-2-carbonyl)-3-methylpiperazin-2-one
CID 63607605
2-[(4aR,7aS)-4-(3-hydroxy-2-methylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]acetic acid
CID 70759677
1-(3-hydroxypyridine-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 19790874

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one (CID 70740681) is 1-[(4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(C(=O)c2ncccc2O)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
The InChIKey is PIDXUFJGQYRFIR-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-10(2)15(21)18-6-7-19(12-9-25(23,24)8-11(12)18)16(22)14-13(20)4-3-5-17-14/h3-5,10-12,20H,6-9H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of 1-[(4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
1-[(4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one has a molecular weight of 367.43 g/mol, XLogP of -0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 70740681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).