2-benzyl-5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one

C25H19N3O4S — CID 4104478

IUPAC2-benzyl-5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one
SMILESO=C(CSC1=Nc2ccccc2C2=NC(Cc3ccccc3)C(=O)N12)c1ccc(O)c(O)c1
InChIInChI=1S/C25H19N3O4S/c29-20-11-10-16(13-21(20)30)22(31)14-33-25-27-18-9-5-4-8-17(18)23-26-19(24(32)28(23)25)12-15-6-2-1-3-7-15/h1-11,13,19,29-30H,12,14H2
InChIKeyMSXFUGLGRYWJCO-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.92
Rot. Bonds5

About 2-benzyl-5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one

2-benzyl-5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one (PubChem CID 4104478) has the molecular formula C25H19N3O4S and a molecular weight of 457.51 g/mol. Its IUPAC name is 2-benzyl-5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one.

Molecular Properties

Compound Name2-benzyl-5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one
PubChem CID4104478
Molecular FormulaC25H19N3O4S
Molecular Weight457.51 g/mol
Exact Mass457.11
IUPAC Name2-benzyl-5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one
SMILESO=C(CSC1=Nc2ccccc2C2=NC(Cc3ccccc3)C(=O)N12)c1ccc(O)c(O)c1
InChIInChI=1S/C25H19N3O4S/c29-20-11-10-16(13-21(20)30)22(31)14-33-25-27-18-9-5-4-8-17(18)23-26-19(24(32)28(23)25)12-15-6-2-1-3-7-15/h1-11,13,19,29-30H,12,14H2
InChIKeyMSXFUGLGRYWJCO-UHFFFAOYSA-N
XLogP3.92
TPSA102.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-benzyl-5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one with MolForge

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Related Compounds

2-benzyl-5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one
CID 4104476
2-benzyl-5-[(4-tert-butylphenyl)methylsulfanyl]-2H-imidazo[1,2-c]quinazolin-3-one
CID 4104479
2-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-2H-imidazo[1,2-c]quinazolin-3-one
CID 5181385
2-benzyl-5-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one
CID 5190912
(2S)-2-benzyl-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one
CID 92694429
2-[(2-benzyl-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 20965581
2-[[(2R)-2-benzyl-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 92712162
2-[[(2R)-2-benzyl-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide
CID 92725947
2-butan-2-yl-5-phenacylsulfanyl-2H-imidazo[1,2-c]quinazolin-3-one
CID 4305426
2-[3-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)acetamide
CID 46369711
2-[[(2R)-3-oxo-2-propyl-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 92725871
(2S)-2-[[(2R)-2-benzyl-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 92751149

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one?
The IUPAC name of 2-benzyl-5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one (CID 4104478) is 2-benzyl-5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one.
What is the SMILES notation for 2-benzyl-5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one?
The canonical SMILES for 2-benzyl-5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one is O=C(CSC1=Nc2ccccc2C2=NC(Cc3ccccc3)C(=O)N12)c1ccc(O)c(O)c1.
What is the InChIKey of 2-benzyl-5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one?
The InChIKey is MSXFUGLGRYWJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O4S/c29-20-11-10-16(13-21(20)30)22(31)14-33-25-27-18-9-5-4-8-17(18)23-26-19(24(32)28(23)25)12-15-6-2-1-3-7-15/h1-11,13,19,29-30H,12,14H2.
What are the key properties of 2-benzyl-5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one?
2-benzyl-5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one has a molecular weight of 457.51 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one is sourced from PubChem (CID 4104478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).