(4R)-3'-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione

C19H15FN4O3S — CID 40953388

IUPAC(4R)-3'-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
SMILESO=C1N[C@@]2(CCCc3sccc32)C(=O)N1Cc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C19H15FN4O3S/c20-12-5-3-11(4-6-12)16-21-15(27-23-16)10-24-17(25)19(22-18(24)26)8-1-2-14-13(19)7-9-28-14/h3-7,9H,1-2,8,10H2,(H,22,26)/t19-/m1/s1
InChIKeyKJMMDRCQJYFGRE-LJQANCHMSA-N
MW398.42 g/mol
LogP3.22
Rot. Bonds3

About (4R)-3'-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione

(4R)-3'-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione (PubChem CID 40953388) has the molecular formula C19H15FN4O3S and a molecular weight of 398.42 g/mol. Its IUPAC name is (4R)-3'-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(4R)-3'-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
PubChem CID40953388
Molecular FormulaC19H15FN4O3S
Molecular Weight398.42 g/mol
Exact Mass398.08
IUPAC Name(4R)-3'-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
SMILESO=C1N[C@@]2(CCCc3sccc32)C(=O)N1Cc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C19H15FN4O3S/c20-12-5-3-11(4-6-12)16-21-15(27-23-16)10-24-17(25)19(22-18(24)26)8-1-2-14-13(19)7-9-28-14/h3-7,9H,1-2,8,10H2,(H,22,26)/t19-/m1/s1
InChIKeyKJMMDRCQJYFGRE-LJQANCHMSA-N
XLogP3.22
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R)-3'-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3'-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (4R)-3'-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione (CID 40953388) is (4R)-3'-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (4R)-3'-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (4R)-3'-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione is O=C1N[C@@]2(CCCc3sccc32)C(=O)N1Cc1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of (4R)-3'-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
The InChIKey is KJMMDRCQJYFGRE-LJQANCHMSA-N. The full InChI is InChI=1S/C19H15FN4O3S/c20-12-5-3-11(4-6-12)16-21-15(27-23-16)10-24-17(25)19(22-18(24)26)8-1-2-14-13(19)7-9-28-14/h3-7,9H,1-2,8,10H2,(H,22,26)/t19-/m1/s1.
What are the key properties of (4R)-3'-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
(4R)-3'-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione has a molecular weight of 398.42 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3'-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 40953388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).