(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

C21H25N3O3S — CID 7771463

IUPAC(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
SMILESCc1cc(C(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)c(C)n1C(C)C
InChIInChI=1S/C21H25N3O3S/c1-12(2)24-13(3)10-15(14(24)4)17(25)11-23-19(26)21(22-20(23)27)8-5-6-18-16(21)7-9-28-18/h7,9-10,12H,5-6,8,11H2,1-4H3,(H,22,27)/t21-/m1/s1
InChIKeySMBHPGRWQWLEJC-OAQYLSRUSA-N
MW399.52 g/mol
LogP3.71
Rot. Bonds4

About (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

(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 (PubChem CID 7771463) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7771463
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name(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
SMILESCc1cc(C(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)c(C)n1C(C)C
InChIInChI=1S/C21H25N3O3S/c1-12(2)24-13(3)10-15(14(24)4)17(25)11-23-19(26)21(22-20(23)27)8-5-6-18-16(21)7-9-28-18/h7,9-10,12H,5-6,8,11H2,1-4H3,(H,22,27)/t21-/m1/s1
InChIKeySMBHPGRWQWLEJC-OAQYLSRUSA-N
XLogP3.71
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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-oxo-2-(2,4,5-trimethylphenyl)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7771390
(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-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 41208371
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
(4R)-3'-[2-(4-chlorophenyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7772027
(5R)-3-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 31995338
(5R)-5-(2,3-dihydro-1H-inden-5-yl)-3-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 7883938
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)c(C)n1C(C)C.
What is the InChIKey of (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?
The InChIKey is SMBHPGRWQWLEJC-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-12(2)24-13(3)10-15(14(24)4)17(25)11-23-19(26)21(22-20(23)27)8-5-6-18-16(21)7-9-28-18/h7,9-10,12H,5-6,8,11H2,1-4H3,(H,22,27)/t21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 399.52 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7771463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).