1-[(3S,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone

C15H21NO3S — CID 97461491

IUPAC1-[(3S,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone
SMILESCCO[C@H]1CN(C(=O)Cc2ccsc2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C15H21NO3S/c1-2-18-13-9-16(12-4-3-6-19-15(12)13)14(17)8-11-5-7-20-10-11/h5,7,10,12-13,15H,2-4,6,8-9H2,1H3/t12-,13+,15+/m1/s1
InChIKeySNIYSTDNEPJRSH-IPYPFGDCSA-N
MW295.40 g/mol
LogP2.09
Rot. Bonds4

About 1-[(3S,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone

1-[(3S,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone (PubChem CID 97461491) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 1-[(3S,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(3S,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone
PubChem CID97461491
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name1-[(3S,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone
SMILESCCO[C@H]1CN(C(=O)Cc2ccsc2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C15H21NO3S/c1-2-18-13-9-16(12-4-3-6-19-15(12)13)14(17)8-11-5-7-20-10-11/h5,7,10,12-13,15H,2-4,6,8-9H2,1H3/t12-,13+,15+/m1/s1
InChIKeySNIYSTDNEPJRSH-IPYPFGDCSA-N
XLogP2.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-2-thiophen-3-ylethanone
CID 131655302
1-[(4aS,7S,7aR)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-thiophen-3-ylethanone
CID 97365846
1-[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
CID 155859451
1-[(4aS,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97365821
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 102738389
(3R,3aR,7aS)-3-ethoxy-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124826232
(3S,3aS,7aR)-3-ethoxy-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97380135
1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carbaldehyde
CID 86196085
1-[(4aS,7S,7aS)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(cyclohexen-1-yl)ethanone
CID 97388065
1-[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(cyclohexen-1-yl)ethanone
CID 97365296
(3S,6R)-6-methyl-1-(2-thiophen-3-ylacetyl)piperidine-3-carboxamide
CID 94200571
(4aR,9aR)-5-methyl-1-(2-thiophen-3-ylacetyl)-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
CID 110124806

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(3S,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone (CID 97461491) is 1-[(3S,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(3S,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(3S,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone is CCO[C@H]1CN(C(=O)Cc2ccsc2)[C@@H]2CCCO[C@H]12.
What is the InChIKey of 1-[(3S,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is SNIYSTDNEPJRSH-IPYPFGDCSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-2-18-13-9-16(12-4-3-6-19-15(12)13)14(17)8-11-5-7-20-10-11/h5,7,10,12-13,15H,2-4,6,8-9H2,1H3/t12-,13+,15+/m1/s1.
What are the key properties of 1-[(3S,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone?
1-[(3S,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 295.40 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 97461491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).