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

C21H22N2O3S — CID 7771390

IUPAC(4R)-3'-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
SMILESCc1cc(C)c(C(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)cc1C
InChIInChI=1S/C21H22N2O3S/c1-12-9-14(3)15(10-13(12)2)17(24)11-23-19(25)21(22-20(23)26)7-4-5-18-16(21)6-8-27-18/h6,8-10H,4-5,7,11H2,1-3H3,(H,22,26)/t21-/m1/s1
InChIKeyRHGXNLJOSSRYKA-OAQYLSRUSA-N
MW382.49 g/mol
LogP3.64
Rot. Bonds3

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

(4R)-3'-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione (PubChem CID 7771390) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is (4R)-3'-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(4R)-3'-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
PubChem CID7771390
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name(4R)-3'-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
SMILESCc1cc(C)c(C(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)cc1C
InChIInChI=1S/C21H22N2O3S/c1-12-9-14(3)15(10-13(12)2)17(24)11-23-19(25)21(22-20(23)26)7-4-5-18-16(21)6-8-27-18/h6,8-10H,4-5,7,11H2,1-3H3,(H,22,26)/t21-/m1/s1
InChIKeyRHGXNLJOSSRYKA-OAQYLSRUSA-N
XLogP3.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-3'-[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7771601
(4R)-3'-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7771463
(4S)-3'-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 2083944
3'-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 3927055
(4R)-3'-[2-(4-chlorophenyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7772027
(4S)-3'-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7771456
(4R)-3'-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 41087740
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-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 2527015
(4R)-3'-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 40855150
2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N,N-diethylacetamide
CID 7919395
(4S)-3'-[2-(3-methoxyphenyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 41239336

Frequently Asked Questions

What is the IUPAC name of (4R)-3'-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (4R)-3'-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione (CID 7771390) is (4R)-3'-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (4R)-3'-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (4R)-3'-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione is Cc1cc(C)c(C(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)cc1C.
What is the InChIKey of (4R)-3'-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
The InChIKey is RHGXNLJOSSRYKA-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-12-9-14(3)15(10-13(12)2)17(24)11-23-19(25)21(22-20(23)26)7-4-5-18-16(21)6-8-27-18/h6,8-10H,4-5,7,11H2,1-3H3,(H,22,26)/t21-/m1/s1.
What are the key properties of (4R)-3'-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
(4R)-3'-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione has a molecular weight of 382.49 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3'-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 7771390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).