3-(4-methoxyphenyl)-4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate

C20H16N4O5S — CID 53290169

IUPAC3-(4-methoxyphenyl)-4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2C(=O)CSc2nc3ccccc3c(=O)n2C)cc1
InChIInChI=1S/C20H16N4O5S/c1-23-18(26)14-5-3-4-6-15(14)21-20(23)30-11-16(25)17-19(27)29-22-24(17)12-7-9-13(28-2)10-8-12/h3-10H,11H2,1-2H3
InChIKeyMREBBHJWQYWBSI-UHFFFAOYSA-N
MW424.44 g/mol
LogP1.26
Rot. Bonds6

About 3-(4-methoxyphenyl)-4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate

3-(4-methoxyphenyl)-4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate (PubChem CID 53290169) has the molecular formula C20H16N4O5S and a molecular weight of 424.44 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate
PubChem CID53290169
Molecular FormulaC20H16N4O5S
Molecular Weight424.44 g/mol
Exact Mass424.08
IUPAC Name3-(4-methoxyphenyl)-4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2C(=O)CSc2nc3ccccc3c(=O)n2C)cc1
InChIInChI=1S/C20H16N4O5S/c1-23-18(26)14-5-3-4-6-15(14)21-20(23)30-11-16(25)17-19(27)29-22-24(17)12-7-9-13(28-2)10-8-12/h3-10H,11H2,1-2H3
InChIKeyMREBBHJWQYWBSI-UHFFFAOYSA-N
XLogP1.26
TPSA114.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(4-Amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 25185711
4-[2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53290858
4-[2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53291014
4-[2-[(4E)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53290133
4-[2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53290135
4-(2-Benzylsulfanylacetyl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53290151
3-(4-methoxyphenyl)-4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate
CID 53290165
3-(4-methoxyphenyl)-4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-2H-oxadiazol-3-ium-5-one
CID 53290170
4-[2-(3-Ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53290179
4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
CID 53290180
3-(4-Methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate
CID 53290181
3-(4-methoxyphenyl)-4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]-2H-oxadiazol-3-ium-5-one
CID 53290182

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate?
The IUPAC name of 3-(4-methoxyphenyl)-4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate (CID 53290169) is 3-(4-methoxyphenyl)-4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate?
The canonical SMILES for 3-(4-methoxyphenyl)-4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2C(=O)CSc2nc3ccccc3c(=O)n2C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate?
The InChIKey is MREBBHJWQYWBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O5S/c1-23-18(26)14-5-3-4-6-15(14)21-20(23)30-11-16(25)17-19(27)29-22-24(17)12-7-9-13(28-2)10-8-12/h3-10H,11H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate?
3-(4-methoxyphenyl)-4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate has a molecular weight of 424.44 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53290169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).