[(3aS,6R,7aS)-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone

C17H22N2O3S — CID 124793711

IUPAC[(3aS,6R,7aS)-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1C[C@@H]2OCC[C@@H]2N(C(=O)c2ccsc2)C1)N1CCCC1
InChIInChI=1S/C17H22N2O3S/c20-16(18-5-1-2-6-18)13-9-15-14(3-7-22-15)19(10-13)17(21)12-4-8-23-11-12/h4,8,11,13-15H,1-3,5-7,9-10H2/t13-,14+,15+/m1/s1
InChIKeyORAFTVRXGXBDJM-ILXRZTDVSA-N
MW334.44 g/mol
LogP1.99
Rot. Bonds2

About [(3aS,6R,7aS)-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone

[(3aS,6R,7aS)-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone (PubChem CID 124793711) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is [(3aS,6R,7aS)-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3aS,6R,7aS)-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone
PubChem CID124793711
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name[(3aS,6R,7aS)-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1C[C@@H]2OCC[C@@H]2N(C(=O)c2ccsc2)C1)N1CCCC1
InChIInChI=1S/C17H22N2O3S/c20-16(18-5-1-2-6-18)13-9-15-14(3-7-22-15)19(10-13)17(21)12-4-8-23-11-12/h4,8,11,13-15H,1-3,5-7,9-10H2/t13-,14+,15+/m1/s1
InChIKeyORAFTVRXGXBDJM-ILXRZTDVSA-N
XLogP1.99
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS,6R,7aS)-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

[(3aR,6S,7aR)-4-(thiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone
CID 97380385
[(3aR,6S,7aR)-4-(pyridine-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone
CID 97380381
N-propan-2-yl-4-(thiophene-3-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
CID 131680291
1-[(3aR,6S,7aR)-6-(4-methylpiperidine-1-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]ethanone
CID 155875540
(3-aminocyclopentyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 119738833
(3R)-1-(thiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 30044914
(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(thiophene-3-carbonyl)piperazin-1-yl]methanone
CID 120986770
[(2S,4S)-4-pyridin-3-yloxy-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198902
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 119738835
morpholin-2-yl-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119738862
[3-(hydroxymethyl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 43422291
(2-aminocyclopentyl)-[4-(thiophene-3-carbonyl)piperazin-1-yl]methanone
CID 64823608

Frequently Asked Questions

What is the IUPAC name of [(3aS,6R,7aS)-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3aS,6R,7aS)-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone (CID 124793711) is [(3aS,6R,7aS)-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3aS,6R,7aS)-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3aS,6R,7aS)-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone is O=C([C@@H]1C[C@@H]2OCC[C@@H]2N(C(=O)c2ccsc2)C1)N1CCCC1.
What is the InChIKey of [(3aS,6R,7aS)-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is ORAFTVRXGXBDJM-ILXRZTDVSA-N. The full InChI is InChI=1S/C17H22N2O3S/c20-16(18-5-1-2-6-18)13-9-15-14(3-7-22-15)19(10-13)17(21)12-4-8-23-11-12/h4,8,11,13-15H,1-3,5-7,9-10H2/t13-,14+,15+/m1/s1.
What are the key properties of [(3aS,6R,7aS)-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone?
[(3aS,6R,7aS)-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 334.44 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6R,7aS)-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 124793711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).