6-chloro-4-hydroxy-3-[[4-(5-hydroxypentyl)phenyl]methyl]-4-phenyl-1H-quinazolin-2-one;thiohydroxylamine

C26H30ClN3O3S — CID 171536175

IUPAC6-chloro-4-hydroxy-3-[[4-(5-hydroxypentyl)phenyl]methyl]-4-phenyl-1H-quinazolin-2-one;thiohydroxylamine
SMILESNS.O=C1Nc2ccc(Cl)cc2C(O)(c2ccccc2)N1Cc1ccc(CCCCCO)cc1
InChIInChI=1S/C26H27ClN2O3.H3NS/c27-22-14-15-24-23(17-22)26(32,21-8-4-1-5-9-21)29(25(31)28-24)18-20-12-10-19(11-13-20)7-3-2-6-16-30;1-2/h1,4-5,8-15,17,30,32H,2-3,6-7,16,18H2,(H,28,31);2H,1H2
InChIKeyXDFUHQADLAUENC-UHFFFAOYSA-N
MW500.06 g/mol
LogP5.08
Rot. Bonds8

About 6-chloro-4-hydroxy-3-[[4-(5-hydroxypentyl)phenyl]methyl]-4-phenyl-1H-quinazolin-2-one;thiohydroxylamine

6-chloro-4-hydroxy-3-[[4-(5-hydroxypentyl)phenyl]methyl]-4-phenyl-1H-quinazolin-2-one;thiohydroxylamine (PubChem CID 171536175) has the molecular formula C26H30ClN3O3S and a molecular weight of 500.06 g/mol. Its IUPAC name is 6-chloro-4-hydroxy-3-[[4-(5-hydroxypentyl)phenyl]methyl]-4-phenyl-1H-quinazolin-2-one;thiohydroxylamine.

Molecular Properties

Compound Name6-chloro-4-hydroxy-3-[[4-(5-hydroxypentyl)phenyl]methyl]-4-phenyl-1H-quinazolin-2-one;thiohydroxylamine
PubChem CID171536175
Molecular FormulaC26H30ClN3O3S
Molecular Weight500.06 g/mol
Exact Mass499.17
IUPAC Name6-chloro-4-hydroxy-3-[[4-(5-hydroxypentyl)phenyl]methyl]-4-phenyl-1H-quinazolin-2-one;thiohydroxylamine
SMILESNS.O=C1Nc2ccc(Cl)cc2C(O)(c2ccccc2)N1Cc1ccc(CCCCCO)cc1
InChIInChI=1S/C26H27ClN2O3.H3NS/c27-22-14-15-24-23(17-22)26(32,21-8-4-1-5-9-21)29(25(31)28-24)18-20-12-10-19(11-13-20)7-3-2-6-16-30;1-2/h1,4-5,8-15,17,30,32H,2-3,6-7,16,18H2,(H,28,31);2H,1H2
InChIKeyXDFUHQADLAUENC-UHFFFAOYSA-N
XLogP5.08
TPSA98.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.06
LogP ≤ 55.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 6-chloro-4-hydroxy-3-[[4-(5-hydroxypentyl)phenyl]methyl]-4-phenyl-1H-quinazolin-2-one;thiohydroxylamine with MolForge

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Related Compounds

6-chloro-4-(4-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one;ethane
CID 143744530
(3S)-3-amino-5-chloro-3-(hydroxymethyl)-1H-indol-2-one
CID 130804081
1'-benzyl-5-chlorospiro[1H-indole-3,4'-piperidine]-2-one
CID 86180111
3'-benzyl-5-chlorospiro[1H-indole-3,5'-imidazolidine]-2,2',4'-trione
CID 58017128
12-(4-anilinophenyl)dodecan-1-ol
CID 101298286
5-chloro-3-diphenylphosphoryl-3-hydroxy-1H-indol-2-one
CID 138968426
4-(4-phenylphenyl)butan-1-ol
CID 11970468
3-(4-chlorophenyl)-3-hydroxy-6-methyl-2-[(4-methylphenyl)methyl]isoindol-1-one
CID 118601659
5-chloro-3-(2-chlorophenyl)-3-[(2-hydroxy-1-phenylethyl)amino]-1H-indol-2-one
CID 19076370
3-hydroxy-2-[(4-nitrophenyl)methyl]-3-phenylisoindol-1-one
CID 51349702
6-[4-(6-sulfanylhexyl)phenyl]hexan-1-ol
CID 71362156
5-chloro-3-ethyl-3-hydroxy-1H-indol-2-one
CID 159617645

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-hydroxy-3-[[4-(5-hydroxypentyl)phenyl]methyl]-4-phenyl-1H-quinazolin-2-one;thiohydroxylamine?
The IUPAC name of 6-chloro-4-hydroxy-3-[[4-(5-hydroxypentyl)phenyl]methyl]-4-phenyl-1H-quinazolin-2-one;thiohydroxylamine (CID 171536175) is 6-chloro-4-hydroxy-3-[[4-(5-hydroxypentyl)phenyl]methyl]-4-phenyl-1H-quinazolin-2-one;thiohydroxylamine.
What is the SMILES notation for 6-chloro-4-hydroxy-3-[[4-(5-hydroxypentyl)phenyl]methyl]-4-phenyl-1H-quinazolin-2-one;thiohydroxylamine?
The canonical SMILES for 6-chloro-4-hydroxy-3-[[4-(5-hydroxypentyl)phenyl]methyl]-4-phenyl-1H-quinazolin-2-one;thiohydroxylamine is NS.O=C1Nc2ccc(Cl)cc2C(O)(c2ccccc2)N1Cc1ccc(CCCCCO)cc1.
What is the InChIKey of 6-chloro-4-hydroxy-3-[[4-(5-hydroxypentyl)phenyl]methyl]-4-phenyl-1H-quinazolin-2-one;thiohydroxylamine?
The InChIKey is XDFUHQADLAUENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O3.H3NS/c27-22-14-15-24-23(17-22)26(32,21-8-4-1-5-9-21)29(25(31)28-24)18-20-12-10-19(11-13-20)7-3-2-6-16-30;1-2/h1,4-5,8-15,17,30,32H,2-3,6-7,16,18H2,(H,28,31);2H,1H2.
What are the key properties of 6-chloro-4-hydroxy-3-[[4-(5-hydroxypentyl)phenyl]methyl]-4-phenyl-1H-quinazolin-2-one;thiohydroxylamine?
6-chloro-4-hydroxy-3-[[4-(5-hydroxypentyl)phenyl]methyl]-4-phenyl-1H-quinazolin-2-one;thiohydroxylamine has a molecular weight of 500.06 g/mol, XLogP of 5.08, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-hydroxy-3-[[4-(5-hydroxypentyl)phenyl]methyl]-4-phenyl-1H-quinazolin-2-one;thiohydroxylamine is sourced from PubChem (CID 171536175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).