[(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

C19H26N2O5S — CID 133109381

IUPAC[(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
SMILESCOc1ccc(C(=O)N2CCN(CC=C(C)C)[C@H]3CS(=O)(=O)C[C@H]32)cc1O
InChIInChI=1S/C19H26N2O5S/c1-13(2)6-7-20-8-9-21(16-12-27(24,25)11-15(16)20)19(23)14-4-5-18(26-3)17(22)10-14/h4-6,10,15-16,22H,7-9,11-12H2,1-3H3/t15-,16+/m0/s1
InChIKeyLAFJTWJFWQQZRP-JKSUJKDBSA-N
MW394.49 g/mol
LogP1.29
Rot. Bonds4

About [(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

[(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 (PubChem CID 133109381) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID133109381
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name[(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
SMILESCOc1ccc(C(=O)N2CCN(CC=C(C)C)[C@H]3CS(=O)(=O)C[C@H]32)cc1O
InChIInChI=1S/C19H26N2O5S/c1-13(2)6-7-20-8-9-21(16-12-27(24,25)11-15(16)20)19(23)14-4-5-18(26-3)17(22)10-14/h4-6,10,15-16,22H,7-9,11-12H2,1-3H3/t15-,16+/m0/s1
InChIKeyLAFJTWJFWQQZRP-JKSUJKDBSA-N
XLogP1.29
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3,4-dimethoxyphenyl)methanone
CID 70741985
[(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
(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
1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-hydroxyphenyl)ethanone
CID 70735293
2H-benzotriazol-5-yl-(1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)methanone
CID 78081320
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
1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-phenoxypropan-1-one
CID 72939285
[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3,4-difluorophenyl)methanone
CID 70781204
[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
[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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(C(=O)N2CCN(CC=C(C)C)[C@H]3CS(=O)(=O)C[C@H]32)cc1O.
What is the InChIKey of [(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?
The InChIKey is LAFJTWJFWQQZRP-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-13(2)6-7-20-8-9-21(16-12-27(24,25)11-15(16)20)19(23)14-4-5-18(26-3)17(22)10-14/h4-6,10,15-16,22H,7-9,11-12H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 394.49 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 133109381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).