1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-(furan-2-ylmethylamino)-4-hydroxyquinolin-2-one

C26H24N4O5S — CID 135452900

IUPAC1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-(furan-2-ylmethylamino)-4-hydroxyquinolin-2-one
SMILESO=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(NCc3ccco3)ccc2n1CCC1CC1
InChIInChI=1S/C26H24N4O5S/c31-24-19-14-17(27-15-18-4-3-13-35-18)9-10-21(19)30(12-11-16-7-8-16)26(32)23(24)25-28-20-5-1-2-6-22(20)36(33,34)29-25/h1-6,9-10,13-14,16,27,31H,7-8,11-12,15H2,(H,28,29)
InChIKeyLDFATGTXCIKMBB-UHFFFAOYSA-N
MW504.57 g/mol
LogP4.27
Rot. Bonds7

About 1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-(furan-2-ylmethylamino)-4-hydroxyquinolin-2-one

1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-(furan-2-ylmethylamino)-4-hydroxyquinolin-2-one (PubChem CID 135452900) has the molecular formula C26H24N4O5S and a molecular weight of 504.57 g/mol. Its IUPAC name is 1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-(furan-2-ylmethylamino)-4-hydroxyquinolin-2-one.

Molecular Properties

Compound Name1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-(furan-2-ylmethylamino)-4-hydroxyquinolin-2-one
PubChem CID135452900
Molecular FormulaC26H24N4O5S
Molecular Weight504.57 g/mol
Exact Mass504.15
IUPAC Name1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-(furan-2-ylmethylamino)-4-hydroxyquinolin-2-one
SMILESO=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(NCc3ccco3)ccc2n1CCC1CC1
InChIInChI=1S/C26H24N4O5S/c31-24-19-14-17(27-15-18-4-3-13-35-18)9-10-21(19)30(12-11-16-7-8-16)26(32)23(24)25-28-20-5-1-2-6-22(20)36(33,34)29-25/h1-6,9-10,13-14,16,27,31H,7-8,11-12,15H2,(H,28,29)
InChIKeyLDFATGTXCIKMBB-UHFFFAOYSA-N
XLogP4.27
TPSA125.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-(furan-2-ylmethylamino)-4-hydroxyquinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-(furan-2-ylmethylamino)-4-hydroxyquinolin-2-one?
The IUPAC name of 1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-(furan-2-ylmethylamino)-4-hydroxyquinolin-2-one (CID 135452900) is 1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-(furan-2-ylmethylamino)-4-hydroxyquinolin-2-one.
What is the SMILES notation for 1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-(furan-2-ylmethylamino)-4-hydroxyquinolin-2-one?
The canonical SMILES for 1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-(furan-2-ylmethylamino)-4-hydroxyquinolin-2-one is O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(NCc3ccco3)ccc2n1CCC1CC1.
What is the InChIKey of 1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-(furan-2-ylmethylamino)-4-hydroxyquinolin-2-one?
The InChIKey is LDFATGTXCIKMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5S/c31-24-19-14-17(27-15-18-4-3-13-35-18)9-10-21(19)30(12-11-16-7-8-16)26(32)23(24)25-28-20-5-1-2-6-22(20)36(33,34)29-25/h1-6,9-10,13-14,16,27,31H,7-8,11-12,15H2,(H,28,29).
What are the key properties of 1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-(furan-2-ylmethylamino)-4-hydroxyquinolin-2-one?
1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-(furan-2-ylmethylamino)-4-hydroxyquinolin-2-one has a molecular weight of 504.57 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-(furan-2-ylmethylamino)-4-hydroxyquinolin-2-one is sourced from PubChem (CID 135452900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).