1-oxido-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)pyridin-1-ium-3-carboxamide

C18H12N4O3S — CID 24535841

IUPAC1-oxido-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)pyridin-1-ium-3-carboxamide
SMILESO=C(Nn1cnc2scc(-c3ccccc3)c2c1=O)c1ccc[n+]([O-])c1
InChIInChI=1S/C18H12N4O3S/c23-16(13-7-4-8-21(25)9-13)20-22-11-19-17-15(18(22)24)14(10-26-17)12-5-2-1-3-6-12/h1-11H,(H,20,23)
InChIKeyWSUKLKNRILKIAD-UHFFFAOYSA-N
MW364.39 g/mol
LogP2.14
Rot. Bonds3

About 1-oxido-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)pyridin-1-ium-3-carboxamide

1-oxido-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)pyridin-1-ium-3-carboxamide (PubChem CID 24535841) has the molecular formula C18H12N4O3S and a molecular weight of 364.39 g/mol. Its IUPAC name is 1-oxido-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-oxido-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)pyridin-1-ium-3-carboxamide
PubChem CID24535841
Molecular FormulaC18H12N4O3S
Molecular Weight364.39 g/mol
Exact Mass364.06
IUPAC Name1-oxido-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)pyridin-1-ium-3-carboxamide
SMILESO=C(Nn1cnc2scc(-c3ccccc3)c2c1=O)c1ccc[n+]([O-])c1
InChIInChI=1S/C18H12N4O3S/c23-16(13-7-4-8-21(25)9-13)20-22-11-19-17-15(18(22)24)14(10-26-17)12-5-2-1-3-6-12/h1-11H,(H,20,23)
InChIKeyWSUKLKNRILKIAD-UHFFFAOYSA-N
XLogP2.14
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-methyl-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)furan-3-carboxamide
CID 24513395
4-methoxy-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-1-phenylpyrazole-3-carboxamide
CID 24538558
2-(methoxymethyl)-4-methyl-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-1,3-thiazole-5-carboxamide
CID 71908421
2-(3-methoxyphenyl)-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 17469602
2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 731332
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 24538562
4-tert-butyl-N-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]benzamide
CID 17477269
3-amino-5-(4-phenylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 853231
5-(4-ethylphenyl)-3-phenacylthieno[2,3-d]pyrimidin-4-one
CID 7708377
5-phenyl-3-propylthieno[2,3-d]pyrimidin-4-one
CID 731331
N-(2,6-diethylphenyl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7674366
5-chloro-2-fluoro-N-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)benzamide
CID 26011621

Frequently Asked Questions

What is the IUPAC name of 1-oxido-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-oxido-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)pyridin-1-ium-3-carboxamide (CID 24535841) is 1-oxido-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-oxido-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-oxido-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)pyridin-1-ium-3-carboxamide is O=C(Nn1cnc2scc(-c3ccccc3)c2c1=O)c1ccc[n+]([O-])c1.
What is the InChIKey of 1-oxido-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)pyridin-1-ium-3-carboxamide?
The InChIKey is WSUKLKNRILKIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O3S/c23-16(13-7-4-8-21(25)9-13)20-22-11-19-17-15(18(22)24)14(10-26-17)12-5-2-1-3-6-12/h1-11H,(H,20,23).
What are the key properties of 1-oxido-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)pyridin-1-ium-3-carboxamide?
1-oxido-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)pyridin-1-ium-3-carboxamide has a molecular weight of 364.39 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 24535841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).