[1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

C19H27N3O4S — CID 156606187

IUPAC[1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCC(C)=CCN1CCN(C(=O)c2noc3c2CCCC3)C2CS(=O)(=O)CC21
InChIInChI=1S/C19H27N3O4S/c1-13(2)7-8-21-9-10-22(16-12-27(24,25)11-15(16)21)19(23)18-14-5-3-4-6-17(14)26-20-18/h7,15-16H,3-6,8-12H2,1-2H3
InChIKeyUKVZPGDUDHULDV-UHFFFAOYSA-N
MW393.51 g/mol
LogP1.44
Rot. Bonds3

About [1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

[1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (PubChem CID 156606187) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is [1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
PubChem CID156606187
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Name[1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCC(C)=CCN1CCN(C(=O)c2noc3c2CCCC3)C2CS(=O)(=O)CC21
InChIInChI=1S/C19H27N3O4S/c1-13(2)7-8-21-9-10-22(16-12-27(24,25)11-15(16)21)19(23)18-14-5-3-4-6-17(14)26-20-18/h7,15-16H,3-6,8-12H2,1-2H3
InChIKeyUKVZPGDUDHULDV-UHFFFAOYSA-N
XLogP1.44
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone with MolForge

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Related Compounds

1-[(4aR,7aS)-6,6-dioxo-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-methoxyethanone
CID 74234470
[1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
CID 78085264
[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone
CID 133111683
[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-4-ylmethanone
CID 133110937
[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4-hydroxyphenyl)methanone
CID 70721677
[1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
CID 78084652
(5-methoxyfuran-2-yl)-[1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methanone
CID 78084255
[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methoxy-4-pyridinyl)methanone
CID 133133757
[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone
CID 133135182
[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-hydroxy-4-methoxyphenyl)methanone
CID 133109381
3-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one
CID 70785906
[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 129334685

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The IUPAC name of [1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (CID 156606187) is [1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.
What is the SMILES notation for [1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The canonical SMILES for [1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is CC(C)=CCN1CCN(C(=O)c2noc3c2CCCC3)C2CS(=O)(=O)CC21.
What is the InChIKey of [1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The InChIKey is UKVZPGDUDHULDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-13(2)7-8-21-9-10-22(16-12-27(24,25)11-15(16)21)19(23)18-14-5-3-4-6-17(14)26-20-18/h7,15-16H,3-6,8-12H2,1-2H3.
What are the key properties of [1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
[1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone has a molecular weight of 393.51 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is sourced from PubChem (CID 156606187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).