[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone

C15H22N2O3S — CID 97459519

IUPAC[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone
SMILESCN(C)CCO[C@H]1CN(C(=O)c2cccs2)[C@@H]2COC[C@H]12
InChIInChI=1S/C15H22N2O3S/c1-16(2)5-6-20-13-8-17(12-10-19-9-11(12)13)15(18)14-4-3-7-21-14/h3-4,7,11-13H,5-6,8-10H2,1-2H3/t11-,12+,13-/m0/s1
InChIKeyMVOXEAQSNJOCSX-XQQFMLRXSA-N
MW310.42 g/mol
LogP1.17
Rot. Bonds5

About [(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone

[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone (PubChem CID 97459519) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is [(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone
PubChem CID97459519
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone
SMILESCN(C)CCO[C@H]1CN(C(=O)c2cccs2)[C@@H]2COC[C@H]12
InChIInChI=1S/C15H22N2O3S/c1-16(2)5-6-20-13-8-17(12-10-19-9-11(12)13)15(18)14-4-3-7-21-14/h3-4,7,11-13H,5-6,8-10H2,1-2H3/t11-,12+,13-/m0/s1
InChIKeyMVOXEAQSNJOCSX-XQQFMLRXSA-N
XLogP1.17
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone (CID 97459519) is [(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone is CN(C)CCO[C@H]1CN(C(=O)c2cccs2)[C@@H]2COC[C@H]12.
What is the InChIKey of [(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone?
The InChIKey is MVOXEAQSNJOCSX-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-16(2)5-6-20-13-8-17(12-10-19-9-11(12)13)15(18)14-4-3-7-21-14/h3-4,7,11-13H,5-6,8-10H2,1-2H3/t11-,12+,13-/m0/s1.
What are the key properties of [(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone?
[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone has a molecular weight of 310.42 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 97459519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).