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

C17H22N2O2S — CID 7771937

IUPAC(4S)-3'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
SMILESO=C1N[C@]2(CCCc3sccc32)C(=O)N1CC1CCCCC1
InChIInChI=1S/C17H22N2O2S/c20-15-17(9-4-7-14-13(17)8-10-22-14)18-16(21)19(15)11-12-5-2-1-3-6-12/h8,10,12H,1-7,9,11H2,(H,18,21)/t17-/m0/s1
InChIKeyFBCWVSYZCJEOHN-KRWDZBQOSA-N
MW318.44 g/mol
LogP3.41
Rot. Bonds2

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

(4S)-3'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione (PubChem CID 7771937) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is (4S)-3'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(4S)-3'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
PubChem CID7771937
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name(4S)-3'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
SMILESO=C1N[C@]2(CCCc3sccc32)C(=O)N1CC1CCCCC1
InChIInChI=1S/C17H22N2O2S/c20-15-17(9-4-7-14-13(17)8-10-22-14)18-16(21)19(15)11-12-5-2-1-3-6-12/h8,10,12H,1-7,9,11H2,(H,18,21)/t17-/m0/s1
InChIKeyFBCWVSYZCJEOHN-KRWDZBQOSA-N
XLogP3.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (4S)-3'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione (CID 7771937) is (4S)-3'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (4S)-3'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (4S)-3'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione is O=C1N[C@]2(CCCc3sccc32)C(=O)N1CC1CCCCC1.
What is the InChIKey of (4S)-3'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
The InChIKey is FBCWVSYZCJEOHN-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H22N2O2S/c20-15-17(9-4-7-14-13(17)8-10-22-14)18-16(21)19(15)11-12-5-2-1-3-6-12/h8,10,12H,1-7,9,11H2,(H,18,21)/t17-/m0/s1.
What are the key properties of (4S)-3'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
(4S)-3'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione has a molecular weight of 318.44 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 7771937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).