[(3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone

C17H23NO4S — CID 133140875

IUPAC[(3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1C[C@@H](OCC2CCOCC2)[C@@H]2COC[C@@H]21
InChIInChI=1S/C17H23NO4S/c19-17(16-2-1-7-23-16)18-8-15(13-10-21-11-14(13)18)22-9-12-3-5-20-6-4-12/h1-2,7,12-15H,3-6,8-11H2/t13-,14+,15-/m1/s1
InChIKeyNEANXPOEWZGFEP-QLFBSQMISA-N
MW337.44 g/mol
LogP2.03
Rot. Bonds4

About [(3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone

[(3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone (PubChem CID 133140875) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is [(3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone
PubChem CID133140875
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name[(3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1C[C@@H](OCC2CCOCC2)[C@@H]2COC[C@@H]21
InChIInChI=1S/C17H23NO4S/c19-17(16-2-1-7-23-16)18-8-15(13-10-21-11-14(13)18)22-9-12-3-5-20-6-4-12/h1-2,7,12-15H,3-6,8-11H2/t13-,14+,15-/m1/s1
InChIKeyNEANXPOEWZGFEP-QLFBSQMISA-N
XLogP2.03
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

[(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-2-ylmethanone
CID 97365418
3-[(3S,3aS,6aR)-3-(cyclopropylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile
CID 133142377
[(3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-phenylmethanone
CID 97461558
[(3R,3aR,7aS)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone
CID 124788976
[(3R,3aR,7aS)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone
CID 97422975
3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile
CID 97459568
[(3S,3aS,6aR)-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone
CID 133145120
[4-[2-(oxan-4-ylmethoxy)ethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-2-ylmethanone
CID 131646922
(3aS,6R,6aS)-N-methyl-4-(thiophene-2-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
CID 124802151
(3R,3aR,6aS)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127021275
[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone
CID 97388347
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-thiophen-2-ylmethanone
CID 135089744

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone (CID 133140875) is [(3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1C[C@@H](OCC2CCOCC2)[C@@H]2COC[C@@H]21.
What is the InChIKey of [(3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone?
The InChIKey is NEANXPOEWZGFEP-QLFBSQMISA-N. The full InChI is InChI=1S/C17H23NO4S/c19-17(16-2-1-7-23-16)18-8-15(13-10-21-11-14(13)18)22-9-12-3-5-20-6-4-12/h1-2,7,12-15H,3-6,8-11H2/t13-,14+,15-/m1/s1.
What are the key properties of [(3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone?
[(3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone has a molecular weight of 337.44 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 133140875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).