1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one

C18H20N2O2S — CID 138637563

IUPAC1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one
SMILESCCCC(=O)N1CC2=C(CN(Sc3ccc4occc4c3)C2)C1
InChIInChI=1S/C18H20N2O2S/c1-2-3-18(21)19-9-14-11-20(12-15(14)10-19)23-16-4-5-17-13(8-16)6-7-22-17/h4-8H,2-3,9-12H2,1H3
InChIKeyBOHFBHHICBFOQV-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.69
Rot. Bonds4

About 1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one

1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one (PubChem CID 138637563) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one
PubChem CID138637563
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one
SMILESCCCC(=O)N1CC2=C(CN(Sc3ccc4occc4c3)C2)C1
InChIInChI=1S/C18H20N2O2S/c1-2-3-18(21)19-9-14-11-20(12-15(14)10-19)23-16-4-5-17-13(8-16)6-7-22-17/h4-8H,2-3,9-12H2,1H3
InChIKeyBOHFBHHICBFOQV-UHFFFAOYSA-N
XLogP3.69
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one?
The IUPAC name of 1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one (CID 138637563) is 1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one.
What is the SMILES notation for 1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one?
The canonical SMILES for 1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one is CCCC(=O)N1CC2=C(CN(Sc3ccc4occc4c3)C2)C1.
What is the InChIKey of 1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one?
The InChIKey is BOHFBHHICBFOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-2-3-18(21)19-9-14-11-20(12-15(14)10-19)23-16-4-5-17-13(8-16)6-7-22-17/h4-8H,2-3,9-12H2,1H3.
What are the key properties of 1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one?
1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one has a molecular weight of 328.44 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one is sourced from PubChem (CID 138637563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).