1-(4-aminosulfanylperoxyphenyl)-5H-isothiochromeno[4,3-c]pyrazole-3-carboxamide

C17H14N4O3S2 — CID 10221757

IUPAC1-(4-aminosulfanylperoxyphenyl)-5H-isothiochromeno[4,3-c]pyrazole-3-carboxamide
SMILESNSOOc1ccc(-n2nc(C(N)=O)c3c2-c2ccccc2CS3)cc1
InChIInChI=1S/C17H14N4O3S2/c18-17(22)14-16-15(13-4-2-1-3-10(13)9-25-16)21(20-14)11-5-7-12(8-6-11)23-24-26-19/h1-8H,9,19H2,(H2,18,22)
InChIKeyBHHBQBJDTDRJFL-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.08
Rot. Bonds5

About 1-(4-aminosulfanylperoxyphenyl)-5H-isothiochromeno[4,3-c]pyrazole-3-carboxamide

1-(4-aminosulfanylperoxyphenyl)-5H-isothiochromeno[4,3-c]pyrazole-3-carboxamide (PubChem CID 10221757) has the molecular formula C17H14N4O3S2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-(4-aminosulfanylperoxyphenyl)-5H-isothiochromeno[4,3-c]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-aminosulfanylperoxyphenyl)-5H-isothiochromeno[4,3-c]pyrazole-3-carboxamide
PubChem CID10221757
Molecular FormulaC17H14N4O3S2
Molecular Weight386.46 g/mol
Exact Mass386.05
IUPAC Name1-(4-aminosulfanylperoxyphenyl)-5H-isothiochromeno[4,3-c]pyrazole-3-carboxamide
SMILESNSOOc1ccc(-n2nc(C(N)=O)c3c2-c2ccccc2CS3)cc1
InChIInChI=1S/C17H14N4O3S2/c18-17(22)14-16-15(13-4-2-1-3-10(13)9-25-16)21(20-14)11-5-7-12(8-6-11)23-24-26-19/h1-8H,9,19H2,(H2,18,22)
InChIKeyBHHBQBJDTDRJFL-UHFFFAOYSA-N
XLogP3.08
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminosulfanylperoxyphenyl)-5H-isothiochromeno[4,3-c]pyrazole-3-carboxamide?
The IUPAC name of 1-(4-aminosulfanylperoxyphenyl)-5H-isothiochromeno[4,3-c]pyrazole-3-carboxamide (CID 10221757) is 1-(4-aminosulfanylperoxyphenyl)-5H-isothiochromeno[4,3-c]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-aminosulfanylperoxyphenyl)-5H-isothiochromeno[4,3-c]pyrazole-3-carboxamide?
The canonical SMILES for 1-(4-aminosulfanylperoxyphenyl)-5H-isothiochromeno[4,3-c]pyrazole-3-carboxamide is NSOOc1ccc(-n2nc(C(N)=O)c3c2-c2ccccc2CS3)cc1.
What is the InChIKey of 1-(4-aminosulfanylperoxyphenyl)-5H-isothiochromeno[4,3-c]pyrazole-3-carboxamide?
The InChIKey is BHHBQBJDTDRJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S2/c18-17(22)14-16-15(13-4-2-1-3-10(13)9-25-16)21(20-14)11-5-7-12(8-6-11)23-24-26-19/h1-8H,9,19H2,(H2,18,22).
What are the key properties of 1-(4-aminosulfanylperoxyphenyl)-5H-isothiochromeno[4,3-c]pyrazole-3-carboxamide?
1-(4-aminosulfanylperoxyphenyl)-5H-isothiochromeno[4,3-c]pyrazole-3-carboxamide has a molecular weight of 386.46 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminosulfanylperoxyphenyl)-5H-isothiochromeno[4,3-c]pyrazole-3-carboxamide is sourced from PubChem (CID 10221757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).