N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylfuran-2-carboxamide

C25H14N2O6S2 — CID 5045716

IUPACN-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylfuran-2-carboxamide
SMILESO=C(c1ccco1)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C25H14N2O6S2/c28-24(19-10-5-13-32-19)27(35(30,31)21-11-3-6-15-7-4-12-26-22(15)21)18-14-20-23(33-25(29)34-20)17-9-2-1-8-16(17)18/h1-14H
InChIKeyJQINYWSEPHIDEQ-UHFFFAOYSA-N
MW502.53 g/mol
LogP5.18
Rot. Bonds4

About N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylfuran-2-carboxamide

N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylfuran-2-carboxamide (PubChem CID 5045716) has the molecular formula C25H14N2O6S2 and a molecular weight of 502.53 g/mol. Its IUPAC name is N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylfuran-2-carboxamide.

Molecular Properties

Compound NameN-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylfuran-2-carboxamide
PubChem CID5045716
Molecular FormulaC25H14N2O6S2
Molecular Weight502.53 g/mol
Exact Mass502.03
IUPAC NameN-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylfuran-2-carboxamide
SMILESO=C(c1ccco1)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C25H14N2O6S2/c28-24(19-10-5-13-32-19)27(35(30,31)21-11-3-6-15-7-4-12-26-22(15)21)18-14-20-23(33-25(29)34-20)17-9-2-1-8-16(17)18/h1-14H
InChIKeyJQINYWSEPHIDEQ-UHFFFAOYSA-N
XLogP5.18
TPSA110.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylfuran-2-carboxamide?
The IUPAC name of N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylfuran-2-carboxamide (CID 5045716) is N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylfuran-2-carboxamide.
What is the SMILES notation for N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylfuran-2-carboxamide?
The canonical SMILES for N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylfuran-2-carboxamide is O=C(c1ccco1)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylfuran-2-carboxamide?
The InChIKey is JQINYWSEPHIDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14N2O6S2/c28-24(19-10-5-13-32-19)27(35(30,31)21-11-3-6-15-7-4-12-26-22(15)21)18-14-20-23(33-25(29)34-20)17-9-2-1-8-16(17)18/h1-14H.
What are the key properties of N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylfuran-2-carboxamide?
N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylfuran-2-carboxamide has a molecular weight of 502.53 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylfuran-2-carboxamide is sourced from PubChem (CID 5045716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).