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

C12H20N6O3S — CID 70759510

IUPAC[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[1-(2-aminoethyl)triazol-4-yl]methanone
SMILESCN1CCN(C(=O)c2cn(CCN)nn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C12H20N6O3S/c1-16-4-5-18(11-8-22(20,21)7-10(11)16)12(19)9-6-17(3-2-13)15-14-9/h6,10-11H,2-5,7-8,13H2,1H3/t10-,11+/m1/s1
InChIKeyYTBAMUVGMKBCAR-MNOVXSKESA-N
MW328.40 g/mol
LogP-2.21
Rot. Bonds3

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

[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[1-(2-aminoethyl)triazol-4-yl]methanone (PubChem CID 70759510) has the molecular formula C12H20N6O3S and a molecular weight of 328.40 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]-[1-(2-aminoethyl)triazol-4-yl]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]-[1-(2-aminoethyl)triazol-4-yl]methanone
PubChem CID70759510
Molecular FormulaC12H20N6O3S
Molecular Weight328.40 g/mol
Exact Mass328.13
IUPAC Name[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[1-(2-aminoethyl)triazol-4-yl]methanone
SMILESCN1CCN(C(=O)c2cn(CCN)nn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C12H20N6O3S/c1-16-4-5-18(11-8-22(20,21)7-10(11)16)12(19)9-6-17(3-2-13)15-14-9/h6,10-11H,2-5,7-8,13H2,1H3/t10-,11+/m1/s1
InChIKeyYTBAMUVGMKBCAR-MNOVXSKESA-N
XLogP-2.21
TPSA114.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 5-2.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[1-(2-aminoethyl)triazol-4-yl]methanone
CID 133119298
[1-(2-aminoethyl)triazol-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103495450
[1-(2-aminoethyl)triazol-4-yl]-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 79938031
[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
CID 70732049
[1-(2-aminoethyl)triazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone;hydrochloride
CID 154897518
1-[1-(2-aminoethyl)triazole-4-carbonyl]-N-methylpiperidine-3-carboxamide
CID 103195300
2-[1-[1-(2-aminoethyl)triazole-4-carbonyl]azetidin-3-yl]propanoic acid
CID 116682183
[1-(2-aminoethyl)triazol-4-yl]-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
CID 70785601
[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
CID 133112307
1-(2-aminoethyl)-N-[[1-(dimethylamino)cyclobutyl]methyl]triazole-4-carboxamide
CID 105417102
[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 70772567
4-[1-(2-aminoethyl)triazole-4-carbonyl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one;hydrochloride
CID 154891465

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]-[1-(2-aminoethyl)triazol-4-yl]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]-[1-(2-aminoethyl)triazol-4-yl]methanone (CID 70759510) is [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[1-(2-aminoethyl)triazol-4-yl]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]-[1-(2-aminoethyl)triazol-4-yl]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]-[1-(2-aminoethyl)triazol-4-yl]methanone is CN1CCN(C(=O)c2cn(CCN)nn2)[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]-[1-(2-aminoethyl)triazol-4-yl]methanone?
The InChIKey is YTBAMUVGMKBCAR-MNOVXSKESA-N. The full InChI is InChI=1S/C12H20N6O3S/c1-16-4-5-18(11-8-22(20,21)7-10(11)16)12(19)9-6-17(3-2-13)15-14-9/h6,10-11H,2-5,7-8,13H2,1H3/t10-,11+/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]-[1-(2-aminoethyl)triazol-4-yl]methanone?
[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[1-(2-aminoethyl)triazol-4-yl]methanone has a molecular weight of 328.40 g/mol, XLogP of -2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 8 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]-[1-(2-aminoethyl)triazol-4-yl]methanone is sourced from PubChem (CID 70759510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).