2-benzyl-5-[(4-tert-butylphenyl)methylsulfanyl]-2H-imidazo[1,2-c]quinazolin-3-one

C28H27N3OS — CID 4104479

IUPAC2-benzyl-5-[(4-tert-butylphenyl)methylsulfanyl]-2H-imidazo[1,2-c]quinazolin-3-one
SMILESCC(C)(C)c1ccc(CSC2=Nc3ccccc3C3=NC(Cc4ccccc4)C(=O)N23)cc1
InChIInChI=1S/C28H27N3OS/c1-28(2,3)21-15-13-20(14-16-21)18-33-27-30-23-12-8-7-11-22(23)25-29-24(26(32)31(25)27)17-19-9-5-4-6-10-19/h4-16,24H,17-18H2,1-3H3
InChIKeyAFFUKSMOKOMGFX-UHFFFAOYSA-N
MW453.61 g/mol
LogP6.12
Rot. Bonds4

About 2-benzyl-5-[(4-tert-butylphenyl)methylsulfanyl]-2H-imidazo[1,2-c]quinazolin-3-one

2-benzyl-5-[(4-tert-butylphenyl)methylsulfanyl]-2H-imidazo[1,2-c]quinazolin-3-one (PubChem CID 4104479) has the molecular formula C28H27N3OS and a molecular weight of 453.61 g/mol. Its IUPAC name is 2-benzyl-5-[(4-tert-butylphenyl)methylsulfanyl]-2H-imidazo[1,2-c]quinazolin-3-one.

Molecular Properties

Compound Name2-benzyl-5-[(4-tert-butylphenyl)methylsulfanyl]-2H-imidazo[1,2-c]quinazolin-3-one
PubChem CID4104479
Molecular FormulaC28H27N3OS
Molecular Weight453.61 g/mol
Exact Mass453.19
IUPAC Name2-benzyl-5-[(4-tert-butylphenyl)methylsulfanyl]-2H-imidazo[1,2-c]quinazolin-3-one
SMILESCC(C)(C)c1ccc(CSC2=Nc3ccccc3C3=NC(Cc4ccccc4)C(=O)N23)cc1
InChIInChI=1S/C28H27N3OS/c1-28(2,3)21-15-13-20(14-16-21)18-33-27-30-23-12-8-7-11-22(23)25-29-24(26(32)31(25)27)17-19-9-5-4-6-10-19/h4-16,24H,17-18H2,1-3H3
InChIKeyAFFUKSMOKOMGFX-UHFFFAOYSA-N
XLogP6.12
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[(4-tert-butylphenyl)methylsulfanyl]-2H-imidazo[1,2-c]quinazolin-3-one?
The IUPAC name of 2-benzyl-5-[(4-tert-butylphenyl)methylsulfanyl]-2H-imidazo[1,2-c]quinazolin-3-one (CID 4104479) is 2-benzyl-5-[(4-tert-butylphenyl)methylsulfanyl]-2H-imidazo[1,2-c]quinazolin-3-one.
What is the SMILES notation for 2-benzyl-5-[(4-tert-butylphenyl)methylsulfanyl]-2H-imidazo[1,2-c]quinazolin-3-one?
The canonical SMILES for 2-benzyl-5-[(4-tert-butylphenyl)methylsulfanyl]-2H-imidazo[1,2-c]quinazolin-3-one is CC(C)(C)c1ccc(CSC2=Nc3ccccc3C3=NC(Cc4ccccc4)C(=O)N23)cc1.
What is the InChIKey of 2-benzyl-5-[(4-tert-butylphenyl)methylsulfanyl]-2H-imidazo[1,2-c]quinazolin-3-one?
The InChIKey is AFFUKSMOKOMGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3OS/c1-28(2,3)21-15-13-20(14-16-21)18-33-27-30-23-12-8-7-11-22(23)25-29-24(26(32)31(25)27)17-19-9-5-4-6-10-19/h4-16,24H,17-18H2,1-3H3.
What are the key properties of 2-benzyl-5-[(4-tert-butylphenyl)methylsulfanyl]-2H-imidazo[1,2-c]quinazolin-3-one?
2-benzyl-5-[(4-tert-butylphenyl)methylsulfanyl]-2H-imidazo[1,2-c]quinazolin-3-one has a molecular weight of 453.61 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[(4-tert-butylphenyl)methylsulfanyl]-2H-imidazo[1,2-c]quinazolin-3-one is sourced from PubChem (CID 4104479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).