[(3S)-oxan-3-yl]-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone

C17H21N3O2S — CID 142437273

IUPAC[(3S)-oxan-3-yl]-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone
SMILESO=C([C@H]1CCCOC1)N1CC2=C(CN(Sc3ccccn3)C2)C1
InChIInChI=1S/C17H21N3O2S/c21-17(13-4-3-7-22-12-13)19-8-14-10-20(11-15(14)9-19)23-16-5-1-2-6-18-16/h1-2,5-6,13H,3-4,7-12H2/t13-/m0/s1
InChIKeyOMLVUEJZVOIIFG-ZDUSSCGKSA-N
MW331.44 g/mol
LogP1.97
Rot. Bonds3

About [(3S)-oxan-3-yl]-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone

[(3S)-oxan-3-yl]-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone (PubChem CID 142437273) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is [(3S)-oxan-3-yl]-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-oxan-3-yl]-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone
PubChem CID142437273
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name[(3S)-oxan-3-yl]-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone
SMILESO=C([C@H]1CCCOC1)N1CC2=C(CN(Sc3ccccn3)C2)C1
InChIInChI=1S/C17H21N3O2S/c21-17(13-4-3-7-22-12-13)19-8-14-10-20(11-15(14)9-19)23-16-5-1-2-6-18-16/h1-2,5-6,13H,3-4,7-12H2/t13-/m0/s1
InChIKeyOMLVUEJZVOIIFG-ZDUSSCGKSA-N
XLogP1.97
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-oxan-3-yl]-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone?
The IUPAC name of [(3S)-oxan-3-yl]-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone (CID 142437273) is [(3S)-oxan-3-yl]-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone.
What is the SMILES notation for [(3S)-oxan-3-yl]-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone?
The canonical SMILES for [(3S)-oxan-3-yl]-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone is O=C([C@H]1CCCOC1)N1CC2=C(CN(Sc3ccccn3)C2)C1.
What is the InChIKey of [(3S)-oxan-3-yl]-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone?
The InChIKey is OMLVUEJZVOIIFG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O2S/c21-17(13-4-3-7-22-12-13)19-8-14-10-20(11-15(14)9-19)23-16-5-1-2-6-18-16/h1-2,5-6,13H,3-4,7-12H2/t13-/m0/s1.
What are the key properties of [(3S)-oxan-3-yl]-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone?
[(3S)-oxan-3-yl]-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone has a molecular weight of 331.44 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxan-3-yl]-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone is sourced from PubChem (CID 142437273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).