8-(1-hydroxypyridin-1-ium-3-yl)oxy-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide

C16H15N4O3S+ — CID 59089067

IUPAC8-(1-hydroxypyridin-1-ium-3-yl)oxy-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide
SMILESCn1ncc2c1-c1c(Oc3ccc[n+](O)c3)sc(C(N)=O)c1CC2
InChIInChI=1S/C16H14N4O3S/c1-19-13-9(7-18-19)4-5-11-12(13)16(24-14(11)15(17)21)23-10-3-2-6-20(22)8-10/h2-3,6-8H,4-5H2,1H3,(H2-,17,21,22)/p+1
InChIKeyYLELDSBMXLOEAU-UHFFFAOYSA-O
MW343.39 g/mol
LogP1.66
Rot. Bonds3

About 8-(1-hydroxypyridin-1-ium-3-yl)oxy-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide

8-(1-hydroxypyridin-1-ium-3-yl)oxy-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide (PubChem CID 59089067) has the molecular formula C16H15N4O3S+ and a molecular weight of 343.39 g/mol. Its IUPAC name is 8-(1-hydroxypyridin-1-ium-3-yl)oxy-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide.

Molecular Properties

Compound Name8-(1-hydroxypyridin-1-ium-3-yl)oxy-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide
PubChem CID59089067
Molecular FormulaC16H15N4O3S+
Molecular Weight343.39 g/mol
Exact Mass343.09
IUPAC Name8-(1-hydroxypyridin-1-ium-3-yl)oxy-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide
SMILESCn1ncc2c1-c1c(Oc3ccc[n+](O)c3)sc(C(N)=O)c1CC2
InChIInChI=1S/C16H14N4O3S/c1-19-13-9(7-18-19)4-5-11-12(13)16(24-14(11)15(17)21)23-10-3-2-6-20(22)8-10/h2-3,6-8H,4-5H2,1H3,(H2-,17,21,22)/p+1
InChIKeyYLELDSBMXLOEAU-UHFFFAOYSA-O
XLogP1.66
TPSA94.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(1-hydroxypyridin-1-ium-3-yl)oxy-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide?
The IUPAC name of 8-(1-hydroxypyridin-1-ium-3-yl)oxy-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide (CID 59089067) is 8-(1-hydroxypyridin-1-ium-3-yl)oxy-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide.
What is the SMILES notation for 8-(1-hydroxypyridin-1-ium-3-yl)oxy-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide?
The canonical SMILES for 8-(1-hydroxypyridin-1-ium-3-yl)oxy-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide is Cn1ncc2c1-c1c(Oc3ccc[n+](O)c3)sc(C(N)=O)c1CC2.
What is the InChIKey of 8-(1-hydroxypyridin-1-ium-3-yl)oxy-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide?
The InChIKey is YLELDSBMXLOEAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H14N4O3S/c1-19-13-9(7-18-19)4-5-11-12(13)16(24-14(11)15(17)21)23-10-3-2-6-20(22)8-10/h2-3,6-8H,4-5H2,1H3,(H2-,17,21,22)/p+1.
What are the key properties of 8-(1-hydroxypyridin-1-ium-3-yl)oxy-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide?
8-(1-hydroxypyridin-1-ium-3-yl)oxy-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide has a molecular weight of 343.39 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-hydroxypyridin-1-ium-3-yl)oxy-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide is sourced from PubChem (CID 59089067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).