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

C17H28N4O2S — CID 70760498

IUPAC(4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCn1ccnc1CN1CCN(CC=C(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H28N4O2S/c1-4-19-8-6-18-17(19)11-21-10-9-20(7-5-14(2)3)15-12-24(22,23)13-16(15)21/h5-6,8,15-16H,4,7,9-13H2,1-3H3/t15-,16+/m1/s1
InChIKeyMJUSCJVESRWNLN-CVEARBPZSA-N
MW352.50 g/mol
LogP1.15
Rot. Bonds5

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

(4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70760498) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is (4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70760498
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC Name(4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCn1ccnc1CN1CCN(CC=C(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H28N4O2S/c1-4-19-8-6-18-17(19)11-21-10-9-20(7-5-14(2)3)15-12-24(22,23)13-16(15)21/h5-6,8,15-16H,4,7,9-13H2,1-3H3/t15-,16+/m1/s1
InChIKeyMJUSCJVESRWNLN-CVEARBPZSA-N
XLogP1.15
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

1-[(1-Ethylimidazol-2-yl)methyl]-2-methyl-4-(3-methylsulfonylpropyl)piperazine
CID 56802168
(4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70722834
(4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70771745
(4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70780793
(4aS*,7aR*)-1-(1H-imidazol-2-ylmethyl)-4-(3-methyl-2-buten-1-yl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70783585
2-Methyl-1-[(1-methylimidazol-2-yl)methyl]-4-(2-methylsulfonylethyl)piperazine
CID 53594681
(4aR*,7aS*)-1-methyl-4-[(1-methyl-1H-imidazol-2-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70728375
(4aS*,7aR*)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70744632
4-[(1-Methylimidazol-2-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 77850619
2-Methyl-1-[(1-methylimidazol-2-yl)methyl]-4-(3-methylsulfonylpropyl)piperazine
CID 53564458
1-[(1-Ethylimidazol-2-yl)methyl]-2-methyl-4-(2-methylsulfonylethyl)piperazine
CID 53568862
1-[(1-Ethylimidazol-2-yl)methyl]-4-(3-methylsulfonylpropyl)piperazine
CID 53585727

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70760498) is (4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is CCn1ccnc1CN1CCN(CC=C(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is MJUSCJVESRWNLN-CVEARBPZSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-4-19-8-6-18-17(19)11-21-10-9-20(7-5-14(2)3)15-12-24(22,23)13-16(15)21/h5-6,8,15-16H,4,7,9-13H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of (4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 352.50 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70760498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).