[(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone

C17H24N2O3S — CID 97380195

IUPAC[(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
SMILESO=C([C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccsc2)O1)N1CCOCC1
InChIInChI=1S/C17H24N2O3S/c20-17(18-6-8-21-9-7-18)16-2-1-14-15(22-16)3-5-19(14)11-13-4-10-23-12-13/h4,10,12,14-16H,1-3,5-9,11H2/t14-,15-,16-/m1/s1
InChIKeyTYOYORCHEULKFS-BZUAXINKSA-N
MW336.46 g/mol
LogP1.73
Rot. Bonds3

About [(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone

[(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone (PubChem CID 97380195) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is [(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
PubChem CID97380195
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name[(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
SMILESO=C([C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccsc2)O1)N1CCOCC1
InChIInChI=1S/C17H24N2O3S/c20-17(18-6-8-21-9-7-18)16-2-1-14-15(22-16)3-5-19(14)11-13-4-10-23-12-13/h4,10,12,14-16H,1-3,5-9,11H2/t14-,15-,16-/m1/s1
InChIKeyTYOYORCHEULKFS-BZUAXINKSA-N
XLogP1.73
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone (CID 97380195) is [(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone is O=C([C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccsc2)O1)N1CCOCC1.
What is the InChIKey of [(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone?
The InChIKey is TYOYORCHEULKFS-BZUAXINKSA-N. The full InChI is InChI=1S/C17H24N2O3S/c20-17(18-6-8-21-9-7-18)16-2-1-14-15(22-16)3-5-19(14)11-13-4-10-23-12-13/h4,10,12,14-16H,1-3,5-9,11H2/t14-,15-,16-/m1/s1.
What are the key properties of [(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone?
[(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone has a molecular weight of 336.46 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 97380195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).