3-(4-methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]-2H-oxadiazol-3-ium-5-one

C25H19N4O5S+ — CID 53290182

IUPAC3-(4-methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C25H18N4O5S/c1-33-18-13-11-17(12-14-18)29-22(24(32)34-27-29)21(30)15-35-25-26-20-10-6-5-9-19(20)23(31)28(25)16-7-3-2-4-8-16/h2-14H,15H2,1H3/p+1
InChIKeyIFNKBXUOOYMYIQ-UHFFFAOYSA-O
MW487.52 g/mol
LogP2.93
Rot. Bonds7

About 3-(4-methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]-2H-oxadiazol-3-ium-5-one

3-(4-methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]-2H-oxadiazol-3-ium-5-one (PubChem CID 53290182) has the molecular formula C25H19N4O5S+ and a molecular weight of 487.52 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]-2H-oxadiazol-3-ium-5-one
PubChem CID53290182
Molecular FormulaC25H19N4O5S+
Molecular Weight487.52 g/mol
Exact Mass487.11
IUPAC Name3-(4-methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C25H18N4O5S/c1-33-18-13-11-17(12-14-18)29-22(24(32)34-27-29)21(30)15-35-25-26-20-10-6-5-9-19(20)23(31)28(25)16-7-3-2-4-8-16/h2-14H,15H2,1H3/p+1
InChIKeyIFNKBXUOOYMYIQ-UHFFFAOYSA-O
XLogP2.93
TPSA111.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 3-(4-methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]-2H-oxadiazol-3-ium-5-one (CID 53290182) is 3-(4-methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 3-(4-methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]-2H-oxadiazol-3-ium-5-one is COc1ccc(-[n+]2[nH]oc(=O)c2C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]-2H-oxadiazol-3-ium-5-one?
The InChIKey is IFNKBXUOOYMYIQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H18N4O5S/c1-33-18-13-11-17(12-14-18)29-22(24(32)34-27-29)21(30)15-35-25-26-20-10-6-5-9-19(20)23(31)28(25)16-7-3-2-4-8-16/h2-14H,15H2,1H3/p+1.
What are the key properties of 3-(4-methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]-2H-oxadiazol-3-ium-5-one?
3-(4-methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]-2H-oxadiazol-3-ium-5-one has a molecular weight of 487.52 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53290182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).