(7R,8aS)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C14H20N2O3S2 — CID 97403353

IUPAC(7R,8aS)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESC=CCO[C@@H]1C[C@H]2CN(S(=O)(=O)c3cccs3)CCN2C1
InChIInChI=1S/C14H20N2O3S2/c1-2-7-19-13-9-12-10-16(6-5-15(12)11-13)21(17,18)14-4-3-8-20-14/h2-4,8,12-13H,1,5-7,9-11H2/t12-,13+/m0/s1
InChIKeyHMAZTXUCCAKGDL-QWHCGFSZSA-N
MW328.46 g/mol
LogP1.40
Rot. Bonds5

About (7R,8aS)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(7R,8aS)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 97403353) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is (7R,8aS)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(7R,8aS)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID97403353
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name(7R,8aS)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESC=CCO[C@@H]1C[C@H]2CN(S(=O)(=O)c3cccs3)CCN2C1
InChIInChI=1S/C14H20N2O3S2/c1-2-7-19-13-9-12-10-16(6-5-15(12)11-13)21(17,18)14-4-3-8-20-14/h2-4,8,12-13H,1,5-7,9-11H2/t12-,13+/m0/s1
InChIKeyHMAZTXUCCAKGDL-QWHCGFSZSA-N
XLogP1.40
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 125256649
(7S,8aS)-2-(furan-3-ylmethyl)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (7R,8aS)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 97403353) is (7R,8aS)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (7R,8aS)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (7R,8aS)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is C=CCO[C@@H]1C[C@H]2CN(S(=O)(=O)c3cccs3)CCN2C1.
What is the InChIKey of (7R,8aS)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is HMAZTXUCCAKGDL-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-2-7-19-13-9-12-10-16(6-5-15(12)11-13)21(17,18)14-4-3-8-20-14/h2-4,8,12-13H,1,5-7,9-11H2/t12-,13+/m0/s1.
What are the key properties of (7R,8aS)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(7R,8aS)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 328.46 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 97403353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).