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

C13H21N5O4S2 — CID 72866519

IUPAC1-[(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
SMILESCn1cnnc1SCC(=O)N1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C13H21N5O4S2/c1-16-9-14-15-13(16)23-6-12(20)18-3-2-17(4-5-19)10-7-24(21,22)8-11(10)18/h9-11,19H,2-8H2,1H3/t10-,11+/m1/s1
InChIKeyJRPQPSAYDUUDNJ-MNOVXSKESA-N
MW375.48 g/mol
LogP-1.79
Rot. Bonds5

About 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

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 (PubChem CID 72866519) has the molecular formula C13H21N5O4S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID72866519
Molecular FormulaC13H21N5O4S2
Molecular Weight375.48 g/mol
Exact Mass375.10
IUPAC Name1-[(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
SMILESCn1cnnc1SCC(=O)N1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C13H21N5O4S2/c1-16-9-14-15-13(16)23-6-12(20)18-3-2-17(4-5-19)10-7-24(21,22)8-11(10)18/h9-11,19H,2-8H2,1H3/t10-,11+/m1/s1
InChIKeyJRPQPSAYDUUDNJ-MNOVXSKESA-N
XLogP-1.79
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 5-1.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2962917
1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78763785
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
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 43416316
[(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
3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-oxazolidin-2-one
CID 9378533
[(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
1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 133133783
3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 2385589
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cnnc1SCC(=O)N1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 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?
The InChIKey is JRPQPSAYDUUDNJ-MNOVXSKESA-N. The full InChI is InChI=1S/C13H21N5O4S2/c1-16-9-14-15-13(16)23-6-12(20)18-3-2-17(4-5-19)10-7-24(21,22)8-11(10)18/h9-11,19H,2-8H2,1H3/t10-,11+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 375.48 g/mol, XLogP of -1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 72866519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).