1-[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-2-ylethanone

C18H21N3OS — CID 97362588

IUPAC1-[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CC[C@H]2[C@@H]1CCN2Cc1cccnc1
InChIInChI=1S/C18H21N3OS/c22-18(11-15-4-2-10-23-15)21-9-6-16-17(21)5-8-20(16)13-14-3-1-7-19-12-14/h1-4,7,10,12,16-17H,5-6,8-9,11,13H2/t16-,17-/m0/s1
InChIKeyRGBWDKHDGVTFEF-IRXDYDNUSA-N
MW327.45 g/mol
LogP2.56
Rot. Bonds4

About 1-[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-2-ylethanone

1-[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-2-ylethanone (PubChem CID 97362588) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-2-ylethanone
PubChem CID97362588
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name1-[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CC[C@H]2[C@@H]1CCN2Cc1cccnc1
InChIInChI=1S/C18H21N3OS/c22-18(11-15-4-2-10-23-15)21-9-6-16-17(21)5-8-20(16)13-14-3-1-7-19-12-14/h1-4,7,10,12,16-17H,5-6,8-9,11,13H2/t16-,17-/m0/s1
InChIKeyRGBWDKHDGVTFEF-IRXDYDNUSA-N
XLogP2.56
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-2-ylethanone with MolForge

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Related Compounds

[(3aS,6aR)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-thiophen-3-ylmethanone
CID 124792616
(3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422953
[(3aS,6aR)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-pyridazin-4-ylmethanone
CID 124792589
[(3aS,6aR)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 124793090
1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 70786893
4-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 171689933
4-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)
CID 155833072
(3aR,6aS)-4-(furan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97378577
1-[(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155848371
[(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 171693486
1-[1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155835276
(3aS,6aR)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124812700

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-2-ylethanone (CID 97362588) is 1-[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CC[C@H]2[C@@H]1CCN2Cc1cccnc1.
What is the InChIKey of 1-[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-2-ylethanone?
The InChIKey is RGBWDKHDGVTFEF-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H21N3OS/c22-18(11-15-4-2-10-23-15)21-9-6-16-17(21)5-8-20(16)13-14-3-1-7-19-12-14/h1-4,7,10,12,16-17H,5-6,8-9,11,13H2/t16-,17-/m0/s1.
What are the key properties of 1-[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-2-ylethanone?
1-[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-2-ylethanone has a molecular weight of 327.45 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 97362588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).