(4aR,7aS)-4-(3-methylbut-2-enyl)-1-[2-(6-methyl-2-pyridinyl)ethyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

C19H29N3O2S — CID 133118863

IUPAC(4aR,7aS)-4-(3-methylbut-2-enyl)-1-[2-(6-methyl-2-pyridinyl)ethyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCC(C)=CCN1CCN(CCc2cccc(C)n2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C19H29N3O2S/c1-15(2)7-9-21-11-12-22(19-14-25(23,24)13-18(19)21)10-8-17-6-4-5-16(3)20-17/h4-7,18-19H,8-14H2,1-3H3/t18-,19+/m0/s1
InChIKeyRNSSWLLQUZSAAH-RBUKOAKNSA-N
MW363.53 g/mol
LogP1.68
Rot. Bonds5

About (4aR,7aS)-4-(3-methylbut-2-enyl)-1-[2-(6-methyl-2-pyridinyl)ethyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

(4aR,7aS)-4-(3-methylbut-2-enyl)-1-[2-(6-methyl-2-pyridinyl)ethyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 133118863) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is (4aR,7aS)-4-(3-methylbut-2-enyl)-1-[2-(6-methyl-2-pyridinyl)ethyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-4-(3-methylbut-2-enyl)-1-[2-(6-methyl-2-pyridinyl)ethyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID133118863
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC Name(4aR,7aS)-4-(3-methylbut-2-enyl)-1-[2-(6-methyl-2-pyridinyl)ethyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCC(C)=CCN1CCN(CCc2cccc(C)n2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C19H29N3O2S/c1-15(2)7-9-21-11-12-22(19-14-25(23,24)13-18(19)21)10-8-17-6-4-5-16(3)20-17/h4-7,18-19H,8-14H2,1-3H3/t18-,19+/m0/s1
InChIKeyRNSSWLLQUZSAAH-RBUKOAKNSA-N
XLogP1.68
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aR,7aS)-4-(3-methylbut-2-enyl)-1-[2-(6-methyl-2-pyridinyl)ethyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide with MolForge

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Related Compounds

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
2-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N-benzylacetamide
CID 72841392
[(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-[(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
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-(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
(4aR,7aS)-4-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
CID 124826404
2-(4-fluoro-3-methylphenyl)-1-[1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
CID 78084480
1-[2-(6-methyl-2-pyridinyl)ethyl]azetidin-3-amine
CID 130815160
[(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
[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
[(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

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(3-methylbut-2-enyl)-1-[2-(6-methyl-2-pyridinyl)ethyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-4-(3-methylbut-2-enyl)-1-[2-(6-methyl-2-pyridinyl)ethyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 133118863) is (4aR,7aS)-4-(3-methylbut-2-enyl)-1-[2-(6-methyl-2-pyridinyl)ethyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-4-(3-methylbut-2-enyl)-1-[2-(6-methyl-2-pyridinyl)ethyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-4-(3-methylbut-2-enyl)-1-[2-(6-methyl-2-pyridinyl)ethyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is CC(C)=CCN1CCN(CCc2cccc(C)n2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (4aR,7aS)-4-(3-methylbut-2-enyl)-1-[2-(6-methyl-2-pyridinyl)ethyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is RNSSWLLQUZSAAH-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-15(2)7-9-21-11-12-22(19-14-25(23,24)13-18(19)21)10-8-17-6-4-5-16(3)20-17/h4-7,18-19H,8-14H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of (4aR,7aS)-4-(3-methylbut-2-enyl)-1-[2-(6-methyl-2-pyridinyl)ethyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-4-(3-methylbut-2-enyl)-1-[2-(6-methyl-2-pyridinyl)ethyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 363.53 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(3-methylbut-2-enyl)-1-[2-(6-methyl-2-pyridinyl)ethyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 133118863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).