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

C22H18N2O5S — CID 27714524

IUPAC4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CSc3nnc([C@H]4COc5ccccc5O4)o3)cc(=O)oc2c1C
InChIInChI=1S/C22H18N2O5S/c1-12-7-8-15-14(9-19(25)28-20(15)13(12)2)11-30-22-24-23-21(29-22)18-10-26-16-5-3-4-6-17(16)27-18/h3-9,18H,10-11H2,1-2H3/t18-/m1/s1
InChIKeyLDULVGHMQWDJLS-GOSISDBHSA-N
MW422.46 g/mol
LogP4.60
Rot. Bonds4

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

4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one (PubChem CID 27714524) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
PubChem CID27714524
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Name4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CSc3nnc([C@H]4COc5ccccc5O4)o3)cc(=O)oc2c1C
InChIInChI=1S/C22H18N2O5S/c1-12-7-8-15-14(9-19(25)28-20(15)13(12)2)11-30-22-24-23-21(29-22)18-10-26-16-5-3-4-6-17(16)27-18/h3-9,18H,10-11H2,1-2H3/t18-/m1/s1
InChIKeyLDULVGHMQWDJLS-GOSISDBHSA-N
XLogP4.60
TPSA87.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one with MolForge

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Related Compounds

4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 46824830
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 46670168
7,8-dimethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 4814022
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 135875781
N-(3-chloro-4-methylphenyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 43952827
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 51209161
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 51209183
4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 4823724
7-chloro-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 55405218
2-(cyclohexylmethylsulfanyl)-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole
CID 94873297
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[[(3R)-1-methylpiperidin-3-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 124819616
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2155880

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 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) is 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one is Cc1ccc2c(CSc3nnc([C@H]4COc5ccccc5O4)o3)cc(=O)oc2c1C.
What is the InChIKey of 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
The InChIKey is LDULVGHMQWDJLS-GOSISDBHSA-N. The full InChI is InChI=1S/C22H18N2O5S/c1-12-7-8-15-14(9-19(25)28-20(15)13(12)2)11-30-22-24-23-21(29-22)18-10-26-16-5-3-4-6-17(16)27-18/h3-9,18H,10-11H2,1-2H3/t18-/m1/s1.
What are the key properties of 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one has a molecular weight of 422.46 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 27714524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).