4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one

C22H20N2O5S — CID 4823724

IUPAC4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
SMILESCOc1cc(OC)cc(-c2nnc(SCc3cc(=O)oc4c(C)c(C)ccc34)o2)c1
InChIInChI=1S/C22H20N2O5S/c1-12-5-6-18-15(9-19(25)28-20(18)13(12)2)11-30-22-24-23-21(29-22)14-7-16(26-3)10-17(8-14)27-4/h5-10H,11H2,1-4H3
InChIKeyRTVMGVXBELOCJM-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.77
Rot. Bonds6

About 4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one

4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one (PubChem CID 4823724) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
PubChem CID4823724
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
SMILESCOc1cc(OC)cc(-c2nnc(SCc3cc(=O)oc4c(C)c(C)ccc34)o2)c1
InChIInChI=1S/C22H20N2O5S/c1-12-5-6-18-15(9-19(25)28-20(18)13(12)2)11-30-22-24-23-21(29-22)14-7-16(26-3)10-17(8-14)27-4/h5-10H,11H2,1-4H3
InChIKeyRTVMGVXBELOCJM-UHFFFAOYSA-N
XLogP4.77
TPSA87.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7,8-dimethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 4814022
2-(3,5-dimethoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 4822853
7-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7816378
4-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 31635262
2-(3,5-dimethoxyphenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7683400
2-[(2,5-dimethylphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 2579360
2-(3,5-dimethoxyphenyl)-5-[(2-ethoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 4794491
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 1172988
7-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 2107287
4-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]benzonitrile
CID 56569593
4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 27714524
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole
CID 42443436

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one (CID 4823724) is 4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one is COc1cc(OC)cc(-c2nnc(SCc3cc(=O)oc4c(C)c(C)ccc34)o2)c1.
What is the InChIKey of 4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
The InChIKey is RTVMGVXBELOCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-12-5-6-18-15(9-19(25)28-20(18)13(12)2)11-30-22-24-23-21(29-22)14-7-16(26-3)10-17(8-14)27-4/h5-10H,11H2,1-4H3.
What are the key properties of 4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one has a molecular weight of 424.48 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 4823724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).