1-(1-methylthiophen-1-ium-2-yl)-2H-pyridine-3-carboxamide

C11H13N2OS+ — CID 172680936

IUPAC1-(1-methylthiophen-1-ium-2-yl)-2H-pyridine-3-carboxamide
SMILESC[s+]1cccc1N1C=CC=C(C(N)=O)C1
InChIInChI=1S/C11H12N2OS/c1-15-7-3-5-10(15)13-6-2-4-9(8-13)11(12)14/h2-7H,8H2,1H3,(H-,12,14)/p+1
InChIKeyAJQWGORXCFYBGZ-UHFFFAOYSA-O
MW221.31 g/mol
LogP1.72
Rot. Bonds2

About 1-(1-methylthiophen-1-ium-2-yl)-2H-pyridine-3-carboxamide

1-(1-methylthiophen-1-ium-2-yl)-2H-pyridine-3-carboxamide (PubChem CID 172680936) has the molecular formula C11H13N2OS+ and a molecular weight of 221.31 g/mol. Its IUPAC name is 1-(1-methylthiophen-1-ium-2-yl)-2H-pyridine-3-carboxamide.

Molecular Properties

Compound Name1-(1-methylthiophen-1-ium-2-yl)-2H-pyridine-3-carboxamide
PubChem CID172680936
Molecular FormulaC11H13N2OS+
Molecular Weight221.31 g/mol
Exact Mass221.07
IUPAC Name1-(1-methylthiophen-1-ium-2-yl)-2H-pyridine-3-carboxamide
SMILESC[s+]1cccc1N1C=CC=C(C(N)=O)C1
InChIInChI=1S/C11H12N2OS/c1-15-7-3-5-10(15)13-6-2-4-9(8-13)11(12)14/h2-7H,8H2,1H3,(H-,12,14)/p+1
InChIKeyAJQWGORXCFYBGZ-UHFFFAOYSA-O
XLogP1.72
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.31
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(n-Propyl)-nicotinamide
CID 21881589
1-Ethylnicotinamide
CID 21881596
3-Carbamoyl-2-acetylmethylthiodihydropyridine
CID 129785064
1,1-dimethyl-2H-pyridin-1-ium-3-carboxamide
CID 87422649
S-propan-2-yl N-[(2-oxo-1H-pyridin-3-yl)methyl]carbamothioate
CID 138705284
2-Sulfanyl-1,2-dihydropyridine-3-carboxamide
CID 140521952
1-propyl-2-sulfanyl-2H-pyridine-3-carboxamide
CID 141330968
1-propan-2-yl-2-sulfanyl-2H-pyridine-3-carboxamide
CID 141330973
1-butyl-2-sulfanyl-2H-pyridine-3-carboxamide
CID 141330974
1-methyl-2-sulfanyl-2H-pyridine-3-carboxamide
CID 141330975
1-pentyl-2-sulfanyl-2H-pyridine-3-carboxamide
CID 141330979
1-(2-methylpropyl)-2-sulfanyl-2H-pyridine-3-carboxamide
CID 141330980

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylthiophen-1-ium-2-yl)-2H-pyridine-3-carboxamide?
The IUPAC name of 1-(1-methylthiophen-1-ium-2-yl)-2H-pyridine-3-carboxamide (CID 172680936) is 1-(1-methylthiophen-1-ium-2-yl)-2H-pyridine-3-carboxamide.
What is the SMILES notation for 1-(1-methylthiophen-1-ium-2-yl)-2H-pyridine-3-carboxamide?
The canonical SMILES for 1-(1-methylthiophen-1-ium-2-yl)-2H-pyridine-3-carboxamide is C[s+]1cccc1N1C=CC=C(C(N)=O)C1.
What is the InChIKey of 1-(1-methylthiophen-1-ium-2-yl)-2H-pyridine-3-carboxamide?
The InChIKey is AJQWGORXCFYBGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12N2OS/c1-15-7-3-5-10(15)13-6-2-4-9(8-13)11(12)14/h2-7H,8H2,1H3,(H-,12,14)/p+1.
What are the key properties of 1-(1-methylthiophen-1-ium-2-yl)-2H-pyridine-3-carboxamide?
1-(1-methylthiophen-1-ium-2-yl)-2H-pyridine-3-carboxamide has a molecular weight of 221.31 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylthiophen-1-ium-2-yl)-2H-pyridine-3-carboxamide is sourced from PubChem (CID 172680936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).