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

C17H15FN2O2S — CID 7771561

IUPAC(4R)-3'-[(3-fluorophenyl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
SMILESO=C1N[C@@]2(CCCc3sccc32)C(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C17H15FN2O2S/c18-12-4-1-3-11(9-12)10-20-15(21)17(19-16(20)22)7-2-5-14-13(17)6-8-23-14/h1,3-4,6,8-9H,2,5,7,10H2,(H,19,22)/t17-/m1/s1
InChIKeyCPDZNMDLUNJNHV-QGZVFWFLSA-N
MW330.38 g/mol
LogP3.17
Rot. Bonds2

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

(4R)-3'-[(3-fluorophenyl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione (PubChem CID 7771561) has the molecular formula C17H15FN2O2S and a molecular weight of 330.38 g/mol. Its IUPAC name is (4R)-3'-[(3-fluorophenyl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(4R)-3'-[(3-fluorophenyl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
PubChem CID7771561
Molecular FormulaC17H15FN2O2S
Molecular Weight330.38 g/mol
Exact Mass330.08
IUPAC Name(4R)-3'-[(3-fluorophenyl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
SMILESO=C1N[C@@]2(CCCc3sccc32)C(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C17H15FN2O2S/c18-12-4-1-3-11(9-12)10-20-15(21)17(19-16(20)22)7-2-5-14-13(17)6-8-23-14/h1,3-4,6,8-9H,2,5,7,10H2,(H,19,22)/t17-/m1/s1
InChIKeyCPDZNMDLUNJNHV-QGZVFWFLSA-N
XLogP3.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]methyl]benzoate
CID 7772627
(4S)-3'-[2-(4-fluorophenyl)sulfanylethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 40882101
(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
(4R)-3'-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 25438619
(4S)-3'-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 25438623
3'-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 17428646
(4S)-3'-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7771456
(4S)-3'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7771937
3'-[(2-propan-2-yloxyphenyl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 71939550
3'-(3-phenylprop-2-enyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 73391006
(4R)-3'-[(3-oxobenzo[f]chromen-1-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 41136752
(4S)-3'-(2-oxo-2-piperidin-1-ylethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7772587

Frequently Asked Questions

What is the IUPAC name of (4R)-3'-[(3-fluorophenyl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (4R)-3'-[(3-fluorophenyl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione (CID 7771561) is (4R)-3'-[(3-fluorophenyl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (4R)-3'-[(3-fluorophenyl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (4R)-3'-[(3-fluorophenyl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione is O=C1N[C@@]2(CCCc3sccc32)C(=O)N1Cc1cccc(F)c1.
What is the InChIKey of (4R)-3'-[(3-fluorophenyl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
The InChIKey is CPDZNMDLUNJNHV-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H15FN2O2S/c18-12-4-1-3-11(9-12)10-20-15(21)17(19-16(20)22)7-2-5-14-13(17)6-8-23-14/h1,3-4,6,8-9H,2,5,7,10H2,(H,19,22)/t17-/m1/s1.
What are the key properties of (4R)-3'-[(3-fluorophenyl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
(4R)-3'-[(3-fluorophenyl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione has a molecular weight of 330.38 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3'-[(3-fluorophenyl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 7771561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).