(2-amino-4-oxo-5-quinolin-4-ylfuran-3-yl) benzenesulfonate

C19H14N2O5S — CID 90080639

IUPAC(2-amino-4-oxo-5-quinolin-4-ylfuran-3-yl) benzenesulfonate
SMILESNC1=C(OS(=O)(=O)c2ccccc2)C(=O)C(c2ccnc3ccccc23)O1
InChIInChI=1S/C19H14N2O5S/c20-19-18(26-27(23,24)12-6-2-1-3-7-12)16(22)17(25-19)14-10-11-21-15-9-5-4-8-13(14)15/h1-11,17H,20H2
InChIKeyHPRPEMLPIWUDBB-UHFFFAOYSA-N
MW382.40 g/mol
LogP2.41
Rot. Bonds4

About (2-amino-4-oxo-5-quinolin-4-ylfuran-3-yl) benzenesulfonate

(2-amino-4-oxo-5-quinolin-4-ylfuran-3-yl) benzenesulfonate (PubChem CID 90080639) has the molecular formula C19H14N2O5S and a molecular weight of 382.40 g/mol. Its IUPAC name is (2-amino-4-oxo-5-quinolin-4-ylfuran-3-yl) benzenesulfonate.

Molecular Properties

Compound Name(2-amino-4-oxo-5-quinolin-4-ylfuran-3-yl) benzenesulfonate
PubChem CID90080639
Molecular FormulaC19H14N2O5S
Molecular Weight382.40 g/mol
Exact Mass382.06
IUPAC Name(2-amino-4-oxo-5-quinolin-4-ylfuran-3-yl) benzenesulfonate
SMILESNC1=C(OS(=O)(=O)c2ccccc2)C(=O)C(c2ccnc3ccccc23)O1
InChIInChI=1S/C19H14N2O5S/c20-19-18(26-27(23,24)12-6-2-1-3-7-12)16(22)17(25-19)14-10-11-21-15-9-5-4-8-13(14)15/h1-11,17H,20H2
InChIKeyHPRPEMLPIWUDBB-UHFFFAOYSA-N
XLogP2.41
TPSA108.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-4-oxo-5-quinolin-4-ylfuran-3-yl) benzenesulfonate?
The IUPAC name of (2-amino-4-oxo-5-quinolin-4-ylfuran-3-yl) benzenesulfonate (CID 90080639) is (2-amino-4-oxo-5-quinolin-4-ylfuran-3-yl) benzenesulfonate.
What is the SMILES notation for (2-amino-4-oxo-5-quinolin-4-ylfuran-3-yl) benzenesulfonate?
The canonical SMILES for (2-amino-4-oxo-5-quinolin-4-ylfuran-3-yl) benzenesulfonate is NC1=C(OS(=O)(=O)c2ccccc2)C(=O)C(c2ccnc3ccccc23)O1.
What is the InChIKey of (2-amino-4-oxo-5-quinolin-4-ylfuran-3-yl) benzenesulfonate?
The InChIKey is HPRPEMLPIWUDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O5S/c20-19-18(26-27(23,24)12-6-2-1-3-7-12)16(22)17(25-19)14-10-11-21-15-9-5-4-8-13(14)15/h1-11,17H,20H2.
What are the key properties of (2-amino-4-oxo-5-quinolin-4-ylfuran-3-yl) benzenesulfonate?
(2-amino-4-oxo-5-quinolin-4-ylfuran-3-yl) benzenesulfonate has a molecular weight of 382.40 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-oxo-5-quinolin-4-ylfuran-3-yl) benzenesulfonate is sourced from PubChem (CID 90080639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).