5-(2-aminophenyl)sulfanylbenzo[e][2]benzofuran-1,3-dione

C18H11NO3S — CID 54356958

IUPAC5-(2-aminophenyl)sulfanylbenzo[e][2]benzofuran-1,3-dione
SMILESNc1ccccc1Sc1cc2c(c3ccccc13)C(=O)OC2=O
InChIInChI=1S/C18H11NO3S/c19-13-7-3-4-8-14(13)23-15-9-12-16(18(21)22-17(12)20)11-6-2-1-5-10(11)15/h1-9H,19H2
InChIKeyUJTIJMJBABMRRC-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.88
Rot. Bonds2

About 5-(2-aminophenyl)sulfanylbenzo[e][2]benzofuran-1,3-dione

5-(2-aminophenyl)sulfanylbenzo[e][2]benzofuran-1,3-dione (PubChem CID 54356958) has the molecular formula C18H11NO3S and a molecular weight of 321.36 g/mol. Its IUPAC name is 5-(2-aminophenyl)sulfanylbenzo[e][2]benzofuran-1,3-dione.

Molecular Properties

Compound Name5-(2-aminophenyl)sulfanylbenzo[e][2]benzofuran-1,3-dione
PubChem CID54356958
Molecular FormulaC18H11NO3S
Molecular Weight321.36 g/mol
Exact Mass321.05
IUPAC Name5-(2-aminophenyl)sulfanylbenzo[e][2]benzofuran-1,3-dione
SMILESNc1ccccc1Sc1cc2c(c3ccccc13)C(=O)OC2=O
InChIInChI=1S/C18H11NO3S/c19-13-7-3-4-8-14(13)23-15-9-12-16(18(21)22-17(12)20)11-6-2-1-5-10(11)15/h1-9H,19H2
InChIKeyUJTIJMJBABMRRC-UHFFFAOYSA-N
XLogP3.88
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminophenyl)sulfanylbenzo[e][2]benzofuran-1,3-dione?
The IUPAC name of 5-(2-aminophenyl)sulfanylbenzo[e][2]benzofuran-1,3-dione (CID 54356958) is 5-(2-aminophenyl)sulfanylbenzo[e][2]benzofuran-1,3-dione.
What is the SMILES notation for 5-(2-aminophenyl)sulfanylbenzo[e][2]benzofuran-1,3-dione?
The canonical SMILES for 5-(2-aminophenyl)sulfanylbenzo[e][2]benzofuran-1,3-dione is Nc1ccccc1Sc1cc2c(c3ccccc13)C(=O)OC2=O.
What is the InChIKey of 5-(2-aminophenyl)sulfanylbenzo[e][2]benzofuran-1,3-dione?
The InChIKey is UJTIJMJBABMRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO3S/c19-13-7-3-4-8-14(13)23-15-9-12-16(18(21)22-17(12)20)11-6-2-1-5-10(11)15/h1-9H,19H2.
What are the key properties of 5-(2-aminophenyl)sulfanylbenzo[e][2]benzofuran-1,3-dione?
5-(2-aminophenyl)sulfanylbenzo[e][2]benzofuran-1,3-dione has a molecular weight of 321.36 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminophenyl)sulfanylbenzo[e][2]benzofuran-1,3-dione is sourced from PubChem (CID 54356958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).