(4S)-3'-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione

C21H21N7O2S — CID 41208236

IUPAC(4S)-3'-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
SMILESCc1ccc(Nc2nc(N)nc(CN3C(=O)N[C@]4(CCCc5sccc54)C3=O)n2)cc1
InChIInChI=1S/C21H21N7O2S/c1-12-4-6-13(7-5-12)23-19-25-16(24-18(22)26-19)11-28-17(29)21(27-20(28)30)9-2-3-15-14(21)8-10-31-15/h4-8,10H,2-3,9,11H2,1H3,(H,27,30)(H3,22,23,24,25,26)/t21-/m0/s1
InChIKeySPSBFWKTWICITJ-NRFANRHFSA-N
MW435.51 g/mol
LogP2.85
Rot. Bonds4

About (4S)-3'-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione

(4S)-3'-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione (PubChem CID 41208236) has the molecular formula C21H21N7O2S and a molecular weight of 435.51 g/mol. Its IUPAC name is (4S)-3'-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(4S)-3'-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
PubChem CID41208236
Molecular FormulaC21H21N7O2S
Molecular Weight435.51 g/mol
Exact Mass435.15
IUPAC Name(4S)-3'-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
SMILESCc1ccc(Nc2nc(N)nc(CN3C(=O)N[C@]4(CCCc5sccc54)C3=O)n2)cc1
InChIInChI=1S/C21H21N7O2S/c1-12-4-6-13(7-5-12)23-19-25-16(24-18(22)26-19)11-28-17(29)21(27-20(28)30)9-2-3-15-14(21)8-10-31-15/h4-8,10H,2-3,9,11H2,1H3,(H,27,30)(H3,22,23,24,25,26)/t21-/m0/s1
InChIKeySPSBFWKTWICITJ-NRFANRHFSA-N
XLogP2.85
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S)-3'-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione with MolForge

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Related Compounds

(3R)-3'-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 25331951
(4R)-3'-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 26918700
(4R)-3'-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 51544112
(4R)-3'-[2-(4-methylphenoxy)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7987669
(5R)-3-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl]-5-(2,3-dihydro-1H-inden-5-yl)-5-methylimidazolidine-2,4-dione
CID 41105232
(5S,6S)-3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9451386
(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'-[(3-fluorophenyl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7771561
methyl 3-[[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]methyl]benzoate
CID 7772627
(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
N-(2-chloro-4-methylphenyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide
CID 7772274
3'-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 78539491

Frequently Asked Questions

What is the IUPAC name of (4S)-3'-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (4S)-3'-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione (CID 41208236) is (4S)-3'-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (4S)-3'-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (4S)-3'-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione is Cc1ccc(Nc2nc(N)nc(CN3C(=O)N[C@]4(CCCc5sccc54)C3=O)n2)cc1.
What is the InChIKey of (4S)-3'-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
The InChIKey is SPSBFWKTWICITJ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21N7O2S/c1-12-4-6-13(7-5-12)23-19-25-16(24-18(22)26-19)11-28-17(29)21(27-20(28)30)9-2-3-15-14(21)8-10-31-15/h4-8,10H,2-3,9,11H2,1H3,(H,27,30)(H3,22,23,24,25,26)/t21-/m0/s1.
What are the key properties of (4S)-3'-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
(4S)-3'-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione has a molecular weight of 435.51 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3'-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 41208236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).