[5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2,5-dimethylfuran-3-yl)methanone

C21H20N2O5S — CID 146530952

IUPAC[5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2ccc4occc4c2)C3)c(C)o1
InChIInChI=1S/C21H20N2O5S/c1-13-7-19(14(2)28-13)21(24)22-9-16-11-23(12-17(16)10-22)29(25,26)18-3-4-20-15(8-18)5-6-27-20/h3-8H,9-12H2,1-2H3
InChIKeyOHZBWBQWWIMMTL-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.10
Rot. Bonds3

About [5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2,5-dimethylfuran-3-yl)methanone

[5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2,5-dimethylfuran-3-yl)methanone (PubChem CID 146530952) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is [5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2,5-dimethylfuran-3-yl)methanone.

Molecular Properties

Compound Name[5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2,5-dimethylfuran-3-yl)methanone
PubChem CID146530952
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name[5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2ccc4occc4c2)C3)c(C)o1
InChIInChI=1S/C21H20N2O5S/c1-13-7-19(14(2)28-13)21(24)22-9-16-11-23(12-17(16)10-22)29(25,26)18-3-4-20-15(8-18)5-6-27-20/h3-8H,9-12H2,1-2H3
InChIKeyOHZBWBQWWIMMTL-UHFFFAOYSA-N
XLogP3.10
TPSA83.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2,5-dimethylfuran-3-yl)methanone?
The IUPAC name of [5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2,5-dimethylfuran-3-yl)methanone (CID 146530952) is [5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2,5-dimethylfuran-3-yl)methanone.
What is the SMILES notation for [5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2,5-dimethylfuran-3-yl)methanone?
The canonical SMILES for [5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2,5-dimethylfuran-3-yl)methanone is Cc1cc(C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2ccc4occc4c2)C3)c(C)o1.
What is the InChIKey of [5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2,5-dimethylfuran-3-yl)methanone?
The InChIKey is OHZBWBQWWIMMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-13-7-19(14(2)28-13)21(24)22-9-16-11-23(12-17(16)10-22)29(25,26)18-3-4-20-15(8-18)5-6-27-20/h3-8H,9-12H2,1-2H3.
What are the key properties of [5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2,5-dimethylfuran-3-yl)methanone?
[5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2,5-dimethylfuran-3-yl)methanone has a molecular weight of 412.47 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-benzofuran-5-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2,5-dimethylfuran-3-yl)methanone is sourced from PubChem (CID 146530952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).