6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-sulfinylpyridine-3-carboxamide

C14H9N3O3S — CID 89050722

IUPAC6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-sulfinylpyridine-3-carboxamide
SMILESNc1ncc(C(=O)N=S=O)cc1C#Cc1cccc(O)c1
InChIInChI=1S/C14H9N3O3S/c15-13-10(5-4-9-2-1-3-12(18)6-9)7-11(8-16-13)14(19)17-21-20/h1-3,6-8,18H,(H2,15,16)
InChIKeyDZOZAIUWRBYOTO-UHFFFAOYSA-N
MW299.31 g/mol
LogP1.31
Rot. Bonds1

About 6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-sulfinylpyridine-3-carboxamide

6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-sulfinylpyridine-3-carboxamide (PubChem CID 89050722) has the molecular formula C14H9N3O3S and a molecular weight of 299.31 g/mol. Its IUPAC name is 6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-sulfinylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-sulfinylpyridine-3-carboxamide
PubChem CID89050722
Molecular FormulaC14H9N3O3S
Molecular Weight299.31 g/mol
Exact Mass299.04
IUPAC Name6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-sulfinylpyridine-3-carboxamide
SMILESNc1ncc(C(=O)N=S=O)cc1C#Cc1cccc(O)c1
InChIInChI=1S/C14H9N3O3S/c15-13-10(5-4-9-2-1-3-12(18)6-9)7-11(8-16-13)14(19)17-21-20/h1-3,6-8,18H,(H2,15,16)
InChIKeyDZOZAIUWRBYOTO-UHFFFAOYSA-N
XLogP1.31
TPSA105.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-sulfinylpyridine-3-carboxamide?
The IUPAC name of 6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-sulfinylpyridine-3-carboxamide (CID 89050722) is 6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-sulfinylpyridine-3-carboxamide.
What is the SMILES notation for 6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-sulfinylpyridine-3-carboxamide?
The canonical SMILES for 6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-sulfinylpyridine-3-carboxamide is Nc1ncc(C(=O)N=S=O)cc1C#Cc1cccc(O)c1.
What is the InChIKey of 6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-sulfinylpyridine-3-carboxamide?
The InChIKey is DZOZAIUWRBYOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O3S/c15-13-10(5-4-9-2-1-3-12(18)6-9)7-11(8-16-13)14(19)17-21-20/h1-3,6-8,18H,(H2,15,16).
What are the key properties of 6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-sulfinylpyridine-3-carboxamide?
6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-sulfinylpyridine-3-carboxamide has a molecular weight of 299.31 g/mol, XLogP of 1.31, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-(3-hydroxyphenyl)ethynyl]-N-sulfinylpyridine-3-carboxamide is sourced from PubChem (CID 89050722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).