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

C12H24N2O3S — CID 70706507

IUPAC(4aR,7aS)-4-(2-ethoxyethyl)-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCOCCN1CCN(CC)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C12H24N2O3S/c1-3-13-5-6-14(7-8-17-4-2)12-10-18(15,16)9-11(12)13/h11-12H,3-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyGBEGKMPFARDVKP-NEPJUHHUSA-N
MW276.40 g/mol
LogP-0.17
Rot. Bonds5

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

(4aR,7aS)-4-(2-ethoxyethyl)-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70706507) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is (4aR,7aS)-4-(2-ethoxyethyl)-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-4-(2-ethoxyethyl)-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70706507
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name(4aR,7aS)-4-(2-ethoxyethyl)-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCOCCN1CCN(CC)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C12H24N2O3S/c1-3-13-5-6-14(7-8-17-4-2)12-10-18(15,16)9-11(12)13/h11-12H,3-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyGBEGKMPFARDVKP-NEPJUHHUSA-N
XLogP-0.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(2-ethoxyethyl)-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-4-(2-ethoxyethyl)-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70706507) is (4aR,7aS)-4-(2-ethoxyethyl)-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-4-(2-ethoxyethyl)-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-4-(2-ethoxyethyl)-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is CCOCCN1CCN(CC)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (4aR,7aS)-4-(2-ethoxyethyl)-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is GBEGKMPFARDVKP-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-3-13-5-6-14(7-8-17-4-2)12-10-18(15,16)9-11(12)13/h11-12H,3-10H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (4aR,7aS)-4-(2-ethoxyethyl)-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-4-(2-ethoxyethyl)-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 276.40 g/mol, XLogP of -0.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(2-ethoxyethyl)-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70706507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).