8-methyl-7-[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]-4-phenylchromen-2-one

C20H16N2O4S — CID 46933175

IUPAC8-methyl-7-[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]-4-phenylchromen-2-one
SMILESCSc1nnc(COc2ccc3c(-c4ccccc4)cc(=O)oc3c2C)o1
InChIInChI=1S/C20H16N2O4S/c1-12-16(24-11-17-21-22-20(25-17)27-2)9-8-14-15(10-18(23)26-19(12)14)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
InChIKeyLPQIUEJXUWOSTG-UHFFFAOYSA-N
MW380.43 g/mol
LogP4.45
Rot. Bonds5

About 8-methyl-7-[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]-4-phenylchromen-2-one

8-methyl-7-[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]-4-phenylchromen-2-one (PubChem CID 46933175) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is 8-methyl-7-[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]-4-phenylchromen-2-one.

Molecular Properties

Compound Name8-methyl-7-[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]-4-phenylchromen-2-one
PubChem CID46933175
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Name8-methyl-7-[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]-4-phenylchromen-2-one
SMILESCSc1nnc(COc2ccc3c(-c4ccccc4)cc(=O)oc3c2C)o1
InChIInChI=1S/C20H16N2O4S/c1-12-16(24-11-17-21-22-20(25-17)27-2)9-8-14-15(10-18(23)26-19(12)14)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
InChIKeyLPQIUEJXUWOSTG-UHFFFAOYSA-N
XLogP4.45
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'coumarin_D(1)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 8-methyl-7-[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]-4-phenylchromen-2-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 8-methyl-7-[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]-4-phenylchromen-2-one?
The IUPAC name of 8-methyl-7-[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]-4-phenylchromen-2-one (CID 46933175) is 8-methyl-7-[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]-4-phenylchromen-2-one.
What is the SMILES notation for 8-methyl-7-[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]-4-phenylchromen-2-one?
The canonical SMILES for 8-methyl-7-[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]-4-phenylchromen-2-one is CSc1nnc(COc2ccc3c(-c4ccccc4)cc(=O)oc3c2C)o1.
What is the InChIKey of 8-methyl-7-[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]-4-phenylchromen-2-one?
The InChIKey is LPQIUEJXUWOSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c1-12-16(24-11-17-21-22-20(25-17)27-2)9-8-14-15(10-18(23)26-19(12)14)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3.
What are the key properties of 8-methyl-7-[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]-4-phenylchromen-2-one?
8-methyl-7-[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]-4-phenylchromen-2-one has a molecular weight of 380.43 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-7-[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]-4-phenylchromen-2-one is sourced from PubChem (CID 46933175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).