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

C13H22N4O4S2 — CID 70712249

IUPAC(4aS,7aR)-1-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCn1ccnc1CN1CCN(S(C)(=O)=O)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C13H22N4O4S2/c1-3-15-5-4-14-13(15)8-16-6-7-17(22(2,18)19)12-10-23(20,21)9-11(12)16/h4-5,11-12H,3,6-10H2,1-2H3/t11-,12+/m0/s1
InChIKeyJWHAWPMZMNBPQN-NWDGAFQWSA-N
MW362.48 g/mol
LogP-0.85
Rot. Bonds4

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

(4aS,7aR)-1-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70712249) has the molecular formula C13H22N4O4S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is (4aS,7aR)-1-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aS,7aR)-1-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70712249
Molecular FormulaC13H22N4O4S2
Molecular Weight362.48 g/mol
Exact Mass362.11
IUPAC Name(4aS,7aR)-1-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCn1ccnc1CN1CCN(S(C)(=O)=O)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C13H22N4O4S2/c1-3-15-5-4-14-13(15)8-16-6-7-17(22(2,18)19)12-10-23(20,21)9-11(12)16/h4-5,11-12H,3,6-10H2,1-2H3/t11-,12+/m0/s1
InChIKeyJWHAWPMZMNBPQN-NWDGAFQWSA-N
XLogP-0.85
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4aS,7aR)-1-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonyl-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)-4-(1-methylimidazol-4-yl)sulfonyl-1-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70763680
(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
(8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368534
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
N,2-dimethyl-2-methylsulfonyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]propan-1-amine
CID 75436605
4-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]thiomorpholine 1,1-dioxide
CID 91834197
2-[1-[1-[(1-Methylimidazol-2-yl)methyl]piperidin-2-yl]ethyl]-1,2-thiazolidine 1,1-dioxide
CID 138009476

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-1-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aS,7aR)-1-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70712249) is (4aS,7aR)-1-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aS,7aR)-1-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aS,7aR)-1-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is CCn1ccnc1CN1CCN(S(C)(=O)=O)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (4aS,7aR)-1-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is JWHAWPMZMNBPQN-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H22N4O4S2/c1-3-15-5-4-14-13(15)8-16-6-7-17(22(2,18)19)12-10-23(20,21)9-11(12)16/h4-5,11-12H,3,6-10H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of (4aS,7aR)-1-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aS,7aR)-1-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 362.48 g/mol, XLogP of -0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-1-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70712249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).