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

C14H22N4O3S — CID 70739577

IUPAC(4aS,7aR)-1-(3-methoxypropyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCOCCCN1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C14H22N4O3S/c1-21-9-3-6-17-7-8-18(14-15-4-2-5-16-14)13-11-22(19,20)10-12(13)17/h2,4-5,12-13H,3,6-11H2,1H3/t12-,13+/m0/s1
InChIKeyGQXJXQVZFYAJJJ-QWHCGFSZSA-N
MW326.42 g/mol
LogP-0.20
Rot. Bonds5

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

(4aS,7aR)-1-(3-methoxypropyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70739577) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is (4aS,7aR)-1-(3-methoxypropyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aS,7aR)-1-(3-methoxypropyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70739577
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Name(4aS,7aR)-1-(3-methoxypropyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCOCCCN1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C14H22N4O3S/c1-21-9-3-6-17-7-8-18(14-15-4-2-5-16-14)13-11-22(19,20)10-12(13)17/h2,4-5,12-13H,3,6-11H2,1H3/t12-,13+/m0/s1
InChIKeyGQXJXQVZFYAJJJ-QWHCGFSZSA-N
XLogP-0.20
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4aS,7aR)-1-(3-methoxypropyl)-4-pyrimidin-2-yl-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 (4aS,7aR)-1-(3-methoxypropyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aS,7aR)-1-(3-methoxypropyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70739577) is (4aS,7aR)-1-(3-methoxypropyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aS,7aR)-1-(3-methoxypropyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aS,7aR)-1-(3-methoxypropyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is COCCCN1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (4aS,7aR)-1-(3-methoxypropyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is GQXJXQVZFYAJJJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-21-9-3-6-17-7-8-18(14-15-4-2-5-16-14)13-11-22(19,20)10-12(13)17/h2,4-5,12-13H,3,6-11H2,1H3/t12-,13+/m0/s1.
What are the key properties of (4aS,7aR)-1-(3-methoxypropyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aS,7aR)-1-(3-methoxypropyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 326.42 g/mol, XLogP of -0.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-1-(3-methoxypropyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70739577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).