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

C21H18N4O5S — CID 53290179

IUPAC4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCCn1c(SCC(=O)c2c([O-])on[n+]2-c2ccc(OC)cc2)nc2ccccc2c1=O
InChIInChI=1S/C21H18N4O5S/c1-3-24-19(27)15-6-4-5-7-16(15)22-21(24)31-12-17(26)18-20(28)30-23-25(18)13-8-10-14(29-2)11-9-13/h4-11H,3,12H2,1-2H3
InChIKeyUTAZCYYFUWQPEO-UHFFFAOYSA-N
MW438.47 g/mol
LogP1.74
Rot. Bonds7

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

4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53290179) has the molecular formula C21H18N4O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is 4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
PubChem CID53290179
Molecular FormulaC21H18N4O5S
Molecular Weight438.47 g/mol
Exact Mass438.10
IUPAC Name4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCCn1c(SCC(=O)c2c([O-])on[n+]2-c2ccc(OC)cc2)nc2ccccc2c1=O
InChIInChI=1S/C21H18N4O5S/c1-3-24-19(27)15-6-4-5-7-16(15)22-21(24)31-12-17(26)18-20(28)30-23-25(18)13-8-10-14(29-2)11-9-13/h4-11H,3,12H2,1-2H3
InChIKeyUTAZCYYFUWQPEO-UHFFFAOYSA-N
XLogP1.74
TPSA114.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 51.74
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 53290179) is 4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is CCn1c(SCC(=O)c2c([O-])on[n+]2-c2ccc(OC)cc2)nc2ccccc2c1=O.
What is the InChIKey of 4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is UTAZCYYFUWQPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5S/c1-3-24-19(27)15-6-4-5-7-16(15)22-21(24)31-12-17(26)18-20(28)30-23-25(18)13-8-10-14(29-2)11-9-13/h4-11H,3,12H2,1-2H3.
What are the key properties of 4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 438.47 g/mol, XLogP of 1.74, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53290179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).