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

C20H17N4O5S+ — CID 53290170

IUPAC3-(4-methoxyphenyl)-4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(-[n+]2[nH]oc(=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/p+1
InChIKeyMREBBHJWQYWBSI-UHFFFAOYSA-O
MW425.45 g/mol
LogP1.48
Rot. Bonds6

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

3-(4-methoxyphenyl)-4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-2H-oxadiazol-3-ium-5-one (PubChem CID 53290170) has the molecular formula C20H17N4O5S+ and a molecular weight of 425.45 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-2H-oxadiazol-3-ium-5-one
PubChem CID53290170
Molecular FormulaC20H17N4O5S+
Molecular Weight425.45 g/mol
Exact Mass425.09
IUPAC Name3-(4-methoxyphenyl)-4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(-[n+]2[nH]oc(=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/p+1
InChIKeyMREBBHJWQYWBSI-UHFFFAOYSA-O
XLogP1.48
TPSA111.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 3-(4-methoxyphenyl)-4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-2H-oxadiazol-3-ium-5-one (CID 53290170) is 3-(4-methoxyphenyl)-4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 3-(4-methoxyphenyl)-4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-2H-oxadiazol-3-ium-5-one is COc1ccc(-[n+]2[nH]oc(=O)c2C(=O)CSc2nc3ccccc3c(=O)n2C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-2H-oxadiazol-3-ium-5-one?
The InChIKey is MREBBHJWQYWBSI-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 3-(4-methoxyphenyl)-4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-2H-oxadiazol-3-ium-5-one?
3-(4-methoxyphenyl)-4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-2H-oxadiazol-3-ium-5-one has a molecular weight of 425.45 g/mol, XLogP of 1.48, 6 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-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53290170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).