N-hydroxy-3-(5-oxo-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)benzeneamine oxide

C17H13N3O3S — CID 163130069

IUPACN-hydroxy-3-(5-oxo-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)benzeneamine oxide
SMILESO=C1C2=C(NC(=S)NC2c2cccc([NH+]([O-])O)c2)c2ccccc21
InChIInChI=1S/C17H13N3O3S/c21-16-12-7-2-1-6-11(12)15-13(16)14(18-17(24)19-15)9-4-3-5-10(8-9)20(22)23/h1-8,14,20,22H,(H2,18,19,24)
InChIKeyPBKAPVQBQFNRQV-UHFFFAOYSA-N
MW339.38 g/mol
LogP1.22
Rot. Bonds2

About N-hydroxy-3-(5-oxo-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)benzeneamine oxide

N-hydroxy-3-(5-oxo-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)benzeneamine oxide (PubChem CID 163130069) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is N-hydroxy-3-(5-oxo-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-3-(5-oxo-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)benzeneamine oxide
PubChem CID163130069
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC NameN-hydroxy-3-(5-oxo-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)benzeneamine oxide
SMILESO=C1C2=C(NC(=S)NC2c2cccc([NH+]([O-])O)c2)c2ccccc21
InChIInChI=1S/C17H13N3O3S/c21-16-12-7-2-1-6-11(12)15-13(16)14(18-17(24)19-15)9-4-3-5-10(8-9)20(22)23/h1-8,14,20,22H,(H2,18,19,24)
InChIKeyPBKAPVQBQFNRQV-UHFFFAOYSA-N
XLogP1.22
TPSA88.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dioxo-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)-N-hydroxybenzeneamine oxide
CID 163166882
4-(3-bromophenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 44540237
(4S)-4-[3-[hydroxy(oxido)amino]phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 163130072
(4S)-4-(4-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 163144443
(4R)-4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 1477795
(4R)-4-(1,3-benzodioxol-5-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 7090987
4-(3,5-dimethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 44540053
4-(4-chloro-3-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione
CID 162664766
4-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 44540149
4-(1,3-benzodioxol-4-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 58280274
N-hydroxy-3-[(2R)-4-(1-hydroxy-3-oxoinden-2-yl)-2,3-dihydro-1H-1,5-benzodiazepin-2-yl]benzeneamine oxide
CID 163160776
4-(3-methoxyphenyl)-3-methyl-2-sulfanylidene-1,4-dihydroindeno[1,2-d]pyrimidin-5-one
CID 44540238

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-(5-oxo-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)benzeneamine oxide?
The IUPAC name of N-hydroxy-3-(5-oxo-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)benzeneamine oxide (CID 163130069) is N-hydroxy-3-(5-oxo-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)benzeneamine oxide.
What is the SMILES notation for N-hydroxy-3-(5-oxo-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)benzeneamine oxide?
The canonical SMILES for N-hydroxy-3-(5-oxo-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)benzeneamine oxide is O=C1C2=C(NC(=S)NC2c2cccc([NH+]([O-])O)c2)c2ccccc21.
What is the InChIKey of N-hydroxy-3-(5-oxo-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)benzeneamine oxide?
The InChIKey is PBKAPVQBQFNRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S/c21-16-12-7-2-1-6-11(12)15-13(16)14(18-17(24)19-15)9-4-3-5-10(8-9)20(22)23/h1-8,14,20,22H,(H2,18,19,24).
What are the key properties of N-hydroxy-3-(5-oxo-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)benzeneamine oxide?
N-hydroxy-3-(5-oxo-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)benzeneamine oxide has a molecular weight of 339.38 g/mol, XLogP of 1.22, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-(5-oxo-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)benzeneamine oxide is sourced from PubChem (CID 163130069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).