(3R)-3-benzyl-8,9-dimethoxy-5-(2-phenylethylsulfanyl)-3H-imidazo[1,2-c]quinazolin-2-one

C27H25N3O3S — CID 40857045

IUPAC(3R)-3-benzyl-8,9-dimethoxy-5-(2-phenylethylsulfanyl)-3H-imidazo[1,2-c]quinazolin-2-one
SMILESCOc1cc2c(cc1OC)C1=NC(=O)[C@@H](Cc3ccccc3)N1C(SCCc1ccccc1)=N2
InChIInChI=1S/C27H25N3O3S/c1-32-23-16-20-21(17-24(23)33-2)28-27(34-14-13-18-9-5-3-6-10-18)30-22(26(31)29-25(20)30)15-19-11-7-4-8-12-19/h3-12,16-17,22H,13-15H2,1-2H3/t22-/m1/s1
InChIKeyCLGLKWCXHUPCJG-JOCHJYFZSA-N
MW471.58 g/mol
LogP4.88
Rot. Bonds7

About (3R)-3-benzyl-8,9-dimethoxy-5-(2-phenylethylsulfanyl)-3H-imidazo[1,2-c]quinazolin-2-one

(3R)-3-benzyl-8,9-dimethoxy-5-(2-phenylethylsulfanyl)-3H-imidazo[1,2-c]quinazolin-2-one (PubChem CID 40857045) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is (3R)-3-benzyl-8,9-dimethoxy-5-(2-phenylethylsulfanyl)-3H-imidazo[1,2-c]quinazolin-2-one.

Molecular Properties

Compound Name(3R)-3-benzyl-8,9-dimethoxy-5-(2-phenylethylsulfanyl)-3H-imidazo[1,2-c]quinazolin-2-one
PubChem CID40857045
Molecular FormulaC27H25N3O3S
Molecular Weight471.58 g/mol
Exact Mass471.16
IUPAC Name(3R)-3-benzyl-8,9-dimethoxy-5-(2-phenylethylsulfanyl)-3H-imidazo[1,2-c]quinazolin-2-one
SMILESCOc1cc2c(cc1OC)C1=NC(=O)[C@@H](Cc3ccccc3)N1C(SCCc1ccccc1)=N2
InChIInChI=1S/C27H25N3O3S/c1-32-23-16-20-21(17-24(23)33-2)28-27(34-14-13-18-9-5-3-6-10-18)30-22(26(31)29-25(20)30)15-19-11-7-4-8-12-19/h3-12,16-17,22H,13-15H2,1-2H3/t22-/m1/s1
InChIKeyCLGLKWCXHUPCJG-JOCHJYFZSA-N
XLogP4.88
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-8,9-dimethoxy-5-(2-phenylethylsulfanyl)-3H-imidazo[1,2-c]quinazolin-2-one?
The IUPAC name of (3R)-3-benzyl-8,9-dimethoxy-5-(2-phenylethylsulfanyl)-3H-imidazo[1,2-c]quinazolin-2-one (CID 40857045) is (3R)-3-benzyl-8,9-dimethoxy-5-(2-phenylethylsulfanyl)-3H-imidazo[1,2-c]quinazolin-2-one.
What is the SMILES notation for (3R)-3-benzyl-8,9-dimethoxy-5-(2-phenylethylsulfanyl)-3H-imidazo[1,2-c]quinazolin-2-one?
The canonical SMILES for (3R)-3-benzyl-8,9-dimethoxy-5-(2-phenylethylsulfanyl)-3H-imidazo[1,2-c]quinazolin-2-one is COc1cc2c(cc1OC)C1=NC(=O)[C@@H](Cc3ccccc3)N1C(SCCc1ccccc1)=N2.
What is the InChIKey of (3R)-3-benzyl-8,9-dimethoxy-5-(2-phenylethylsulfanyl)-3H-imidazo[1,2-c]quinazolin-2-one?
The InChIKey is CLGLKWCXHUPCJG-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-32-23-16-20-21(17-24(23)33-2)28-27(34-14-13-18-9-5-3-6-10-18)30-22(26(31)29-25(20)30)15-19-11-7-4-8-12-19/h3-12,16-17,22H,13-15H2,1-2H3/t22-/m1/s1.
What are the key properties of (3R)-3-benzyl-8,9-dimethoxy-5-(2-phenylethylsulfanyl)-3H-imidazo[1,2-c]quinazolin-2-one?
(3R)-3-benzyl-8,9-dimethoxy-5-(2-phenylethylsulfanyl)-3H-imidazo[1,2-c]quinazolin-2-one has a molecular weight of 471.58 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-8,9-dimethoxy-5-(2-phenylethylsulfanyl)-3H-imidazo[1,2-c]quinazolin-2-one is sourced from PubChem (CID 40857045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).