(2R)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

C19H15FN2O4S — CID 39313037

IUPAC(2R)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)[C@H](Sc1nnc(-c3cccc(F)c3)o1)C2
InChIInChI=1S/C19H15FN2O4S/c1-24-14-7-11-8-16(17(23)13(11)9-15(14)25-2)27-19-22-21-18(26-19)10-4-3-5-12(20)6-10/h3-7,9,16H,8H2,1-2H3/t16-/m1/s1
InChIKeyQCVOPPXIILYHCF-MRXNPFEDSA-N
MW386.40 g/mol
LogP3.79
Rot. Bonds5

About (2R)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

(2R)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (PubChem CID 39313037) has the molecular formula C19H15FN2O4S and a molecular weight of 386.40 g/mol. Its IUPAC name is (2R)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2R)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
PubChem CID39313037
Molecular FormulaC19H15FN2O4S
Molecular Weight386.40 g/mol
Exact Mass386.07
IUPAC Name(2R)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)[C@H](Sc1nnc(-c3cccc(F)c3)o1)C2
InChIInChI=1S/C19H15FN2O4S/c1-24-14-7-11-8-16(17(23)13(11)9-15(14)25-2)27-19-22-21-18(26-19)10-4-3-5-12(20)6-10/h3-7,9,16H,8H2,1-2H3/t16-/m1/s1
InChIKeyQCVOPPXIILYHCF-MRXNPFEDSA-N
XLogP3.79
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The IUPAC name of (2R)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (CID 39313037) is (2R)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for (2R)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The canonical SMILES for (2R)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is COc1cc2c(cc1OC)C(=O)[C@H](Sc1nnc(-c3cccc(F)c3)o1)C2.
What is the InChIKey of (2R)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The InChIKey is QCVOPPXIILYHCF-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H15FN2O4S/c1-24-14-7-11-8-16(17(23)13(11)9-15(14)25-2)27-19-22-21-18(26-19)10-4-3-5-12(20)6-10/h3-7,9,16H,8H2,1-2H3/t16-/m1/s1.
What are the key properties of (2R)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
(2R)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one has a molecular weight of 386.40 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 39313037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).