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

C21H19N4O5S+ — CID 53290180

IUPAC4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
SMILESCCn1c(SCC(=O)c2c(=O)o[nH][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/p+1
InChIKeyUTAZCYYFUWQPEO-UHFFFAOYSA-O
MW439.47 g/mol
LogP1.96
Rot. Bonds7

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

4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one (PubChem CID 53290180) has the molecular formula C21H19N4O5S+ and a molecular weight of 439.47 g/mol. Its IUPAC name is 4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
PubChem CID53290180
Molecular FormulaC21H19N4O5S+
Molecular Weight439.47 g/mol
Exact Mass439.11
IUPAC Name4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
SMILESCCn1c(SCC(=O)c2c(=O)o[nH][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/p+1
InChIKeyUTAZCYYFUWQPEO-UHFFFAOYSA-O
XLogP1.96
TPSA111.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one with MolForge

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Related Compounds

2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one
CID 7558965
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 10363356
3-ethyl-2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 8675671
3-ethyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4813760
4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 45471479
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7558961
2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 3876568
2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 4805171
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 7559078
3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 110005199
2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 3552252
2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 41290913

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one (CID 53290180) is 4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one is CCn1c(SCC(=O)c2c(=O)o[nH][n+]2-c2ccc(OC)cc2)nc2ccccc2c1=O.
What is the InChIKey of 4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The InChIKey is UTAZCYYFUWQPEO-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one has a molecular weight of 439.47 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53290180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).