1-oxido-N-[3-(thiophene-2-carbonylamino)phenyl]pyridin-1-ium-3-carboxamide

C17H13N3O3S — CID 31518553

IUPAC1-oxido-N-[3-(thiophene-2-carbonylamino)phenyl]pyridin-1-ium-3-carboxamide
SMILESO=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccc[n+]([O-])c1
InChIInChI=1S/C17H13N3O3S/c21-16(12-4-2-8-20(23)11-12)18-13-5-1-6-14(10-13)19-17(22)15-7-3-9-24-15/h1-11H,(H,18,21)(H,19,22)
InChIKeyBDRKXSGMPGFKFR-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.89
Rot. Bonds4

About 1-oxido-N-[3-(thiophene-2-carbonylamino)phenyl]pyridin-1-ium-3-carboxamide

1-oxido-N-[3-(thiophene-2-carbonylamino)phenyl]pyridin-1-ium-3-carboxamide (PubChem CID 31518553) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is 1-oxido-N-[3-(thiophene-2-carbonylamino)phenyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-oxido-N-[3-(thiophene-2-carbonylamino)phenyl]pyridin-1-ium-3-carboxamide
PubChem CID31518553
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Name1-oxido-N-[3-(thiophene-2-carbonylamino)phenyl]pyridin-1-ium-3-carboxamide
SMILESO=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccc[n+]([O-])c1
InChIInChI=1S/C17H13N3O3S/c21-16(12-4-2-8-20(23)11-12)18-13-5-1-6-14(10-13)19-17(22)15-7-3-9-24-15/h1-11H,(H,18,21)(H,19,22)
InChIKeyBDRKXSGMPGFKFR-UHFFFAOYSA-N
XLogP2.89
TPSA85.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(naphthalene-2-carbonylamino)phenyl]thiophene-2-carboxamide
CID 1334806
N-[3-[(4-ethylsulfonylphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 18140938
N-(3-carbamothioylphenyl)thiophene-2-carboxamide
CID 24696686
N-[3-[[3-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl]furan-2-carboxamide
CID 55831993
N-[3-(thiophene-2-carbonylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 31520701
N-(3-sulfamoylphenyl)thiophene-2-carboxamide
CID 2812289
N-[3-[(2,5-dimethylpyrazol-3-yl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 46412624
4,5-dimethyl-N-[3-(thiophene-2-carbonylamino)phenyl]thiophene-2-carboxamide
CID 86917121
N-[3-[[(2S)-2-methylbutanoyl]amino]phenyl]thiophene-2-carboxamide
CID 7268815
N-[3-(naphthalene-1-carbonylamino)phenyl]thiophene-2-carboxamide
CID 1273133
N-[3-(cyclobutanecarbonylamino)phenyl]thiophene-2-carboxamide
CID 31518537
N-[3-(1,3-dioxan-2-yl)phenyl]thiophene-2-carboxamide
CID 847833

Frequently Asked Questions

What is the IUPAC name of 1-oxido-N-[3-(thiophene-2-carbonylamino)phenyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-oxido-N-[3-(thiophene-2-carbonylamino)phenyl]pyridin-1-ium-3-carboxamide (CID 31518553) is 1-oxido-N-[3-(thiophene-2-carbonylamino)phenyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-oxido-N-[3-(thiophene-2-carbonylamino)phenyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-oxido-N-[3-(thiophene-2-carbonylamino)phenyl]pyridin-1-ium-3-carboxamide is O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccc[n+]([O-])c1.
What is the InChIKey of 1-oxido-N-[3-(thiophene-2-carbonylamino)phenyl]pyridin-1-ium-3-carboxamide?
The InChIKey is BDRKXSGMPGFKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S/c21-16(12-4-2-8-20(23)11-12)18-13-5-1-6-14(10-13)19-17(22)15-7-3-9-24-15/h1-11H,(H,18,21)(H,19,22).
What are the key properties of 1-oxido-N-[3-(thiophene-2-carbonylamino)phenyl]pyridin-1-ium-3-carboxamide?
1-oxido-N-[3-(thiophene-2-carbonylamino)phenyl]pyridin-1-ium-3-carboxamide has a molecular weight of 339.38 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-N-[3-(thiophene-2-carbonylamino)phenyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 31518553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).