2'-amino-3'-benzyl-2-tert-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazole]-4'-one

C21H25N3OS — CID 118033047

IUPAC2'-amino-3'-benzyl-2-tert-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazole]-4'-one
SMILESCC(C)(C)c1cc2c(s1)CCCC21N=C(N)N(Cc2ccccc2)C1=O
InChIInChI=1S/C21H25N3OS/c1-20(2,3)17-12-15-16(26-17)10-7-11-21(15)18(25)24(19(22)23-21)13-14-8-5-4-6-9-14/h4-6,8-9,12H,7,10-11,13H2,1-3H3,(H2,22,23)
InChIKeyQSIGDSIRDGGNNS-UHFFFAOYSA-N
MW367.52 g/mol
LogP3.93
Rot. Bonds2

About 2'-amino-3'-benzyl-2-tert-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazole]-4'-one

2'-amino-3'-benzyl-2-tert-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazole]-4'-one (PubChem CID 118033047) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 2'-amino-3'-benzyl-2-tert-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazole]-4'-one.

Molecular Properties

Compound Name2'-amino-3'-benzyl-2-tert-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazole]-4'-one
PubChem CID118033047
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name2'-amino-3'-benzyl-2-tert-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazole]-4'-one
SMILESCC(C)(C)c1cc2c(s1)CCCC21N=C(N)N(Cc2ccccc2)C1=O
InChIInChI=1S/C21H25N3OS/c1-20(2,3)17-12-15-16(26-17)10-7-11-21(15)18(25)24(19(22)23-21)13-14-8-5-4-6-9-14/h4-6,8-9,12H,7,10-11,13H2,1-3H3,(H2,22,23)
InChIKeyQSIGDSIRDGGNNS-UHFFFAOYSA-N
XLogP3.93
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2'-amino-3'-benzyl-2-tert-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazole]-4'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-2'-tert-butylspiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine
CID 118033048
2'-amino-3'-[[4-(3-oxooctyl)phenyl]methyl]spiro[1,2-dihydroindene-3,5'-imidazole]-4'-one
CID 58425145
2-amino-3-[[3-[amino(cyclopropylidene)methyl]phenyl]methyl]-5,5-diphenylimidazol-4-one
CID 89248264
2-amino-3-[(3-hydroxyphenyl)methyl]-5,5-diphenylimidazol-4-one
CID 145460426
3'-benzylspiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 4810140
CID 58197924
CID 58197924
(4S)-3'-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 40819845
2-amino-3-benzyl-5-(3,4-dichlorophenyl)-6-methyl-6-(2-phenylethyl)-5H-pyrimidin-4-one
CID 44530186
2-amino-3-[(4-ethylphenyl)methyl]-5,5-dimethylimidazol-4-one
CID 145459681
methyl 3-[[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]methyl]benzoate
CID 7772627
(4S)-1'-[(4-tert-butylphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione
CID 991904
2-amino-5-methyl-5-(2-methylpropyl)-3-[[4-(2-oxo-4-phenylbutyl)phenyl]methyl]imidazol-4-one
CID 58425126

Frequently Asked Questions

What is the IUPAC name of 2'-amino-3'-benzyl-2-tert-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazole]-4'-one?
The IUPAC name of 2'-amino-3'-benzyl-2-tert-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazole]-4'-one (CID 118033047) is 2'-amino-3'-benzyl-2-tert-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazole]-4'-one.
What is the SMILES notation for 2'-amino-3'-benzyl-2-tert-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazole]-4'-one?
The canonical SMILES for 2'-amino-3'-benzyl-2-tert-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazole]-4'-one is CC(C)(C)c1cc2c(s1)CCCC21N=C(N)N(Cc2ccccc2)C1=O.
What is the InChIKey of 2'-amino-3'-benzyl-2-tert-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazole]-4'-one?
The InChIKey is QSIGDSIRDGGNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-20(2,3)17-12-15-16(26-17)10-7-11-21(15)18(25)24(19(22)23-21)13-14-8-5-4-6-9-14/h4-6,8-9,12H,7,10-11,13H2,1-3H3,(H2,22,23).
What are the key properties of 2'-amino-3'-benzyl-2-tert-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazole]-4'-one?
2'-amino-3'-benzyl-2-tert-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazole]-4'-one has a molecular weight of 367.52 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-3'-benzyl-2-tert-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazole]-4'-one is sourced from PubChem (CID 118033047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).