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

C18H26N4O3S — CID 70706982

IUPAC(4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCn1ccnc1CN1CCN(Cc2ccc(C)o2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H26N4O3S/c1-3-20-7-6-19-18(20)11-22-9-8-21(10-15-5-4-14(2)25-15)16-12-26(23,24)13-17(16)22/h4-7,16-17H,3,8-13H2,1-2H3/t16-,17+/m1/s1
InChIKeyHAVGLZDLHCQWSV-SJORKVTESA-N
MW378.50 g/mol
LogP1.29
Rot. Bonds5

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

(4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70706982) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is (4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]-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-[(5-methylfuran-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70706982
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Name(4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCn1ccnc1CN1CCN(Cc2ccc(C)o2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H26N4O3S/c1-3-20-7-6-19-18(20)11-22-9-8-21(10-15-5-4-14(2)25-15)16-12-26(23,24)13-17(16)22/h4-7,16-17H,3,8-13H2,1-2H3/t16-,17+/m1/s1
InChIKeyHAVGLZDLHCQWSV-SJORKVTESA-N
XLogP1.29
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]-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-[(5-methylfuran-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70706982) is (4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]-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-[(5-methylfuran-2-yl)methyl]-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-[(5-methylfuran-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is CCn1ccnc1CN1CCN(Cc2ccc(C)o2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is HAVGLZDLHCQWSV-SJORKVTESA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-3-20-7-6-19-18(20)11-22-9-8-21(10-15-5-4-14(2)25-15)16-12-26(23,24)13-17(16)22/h4-7,16-17H,3,8-13H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of (4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 378.50 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70706982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).