3-benzyl-2-[(3-bromophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

C26H20BrN3OS — CID 91811446

IUPAC3-benzyl-2-[(3-bromophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1c2[nH]cc(-c3ccccc3)c2nc(SCc2cccc(Br)c2)n1Cc1ccccc1
InChIInChI=1S/C26H20BrN3OS/c27-21-13-7-10-19(14-21)17-32-26-29-23-22(20-11-5-2-6-12-20)15-28-24(23)25(31)30(26)16-18-8-3-1-4-9-18/h1-15,28H,16-17H2
InChIKeyXMKUYGDBFIHTGS-UHFFFAOYSA-N
MW502.44 g/mol
LogP6.49
Rot. Bonds6

About 3-benzyl-2-[(3-bromophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

3-benzyl-2-[(3-bromophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 91811446) has the molecular formula C26H20BrN3OS and a molecular weight of 502.44 g/mol. Its IUPAC name is 3-benzyl-2-[(3-bromophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[(3-bromophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID91811446
Molecular FormulaC26H20BrN3OS
Molecular Weight502.44 g/mol
Exact Mass501.05
IUPAC Name3-benzyl-2-[(3-bromophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1c2[nH]cc(-c3ccccc3)c2nc(SCc2cccc(Br)c2)n1Cc1ccccc1
InChIInChI=1S/C26H20BrN3OS/c27-21-13-7-10-19(14-21)17-32-26-29-23-22(20-11-5-2-6-12-20)15-28-24(23)25(31)30(26)16-18-8-3-1-4-9-18/h1-15,28H,16-17H2
InChIKeyXMKUYGDBFIHTGS-UHFFFAOYSA-N
XLogP6.49
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.44
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-2-({3-methyl-4-oxo-7-phenyl-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-2-yl}sulfanyl)acetamide
CID 27371546
2-({3-methyl-4-oxo-7-phenyl-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-2-yl}sulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27371562
N-(4-bromo-2-fluorophenyl)-2-((3-methyl-4-oxo-7-phenyl-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 27371577
N-[(4-fluorophenyl)methyl]-2-({3-methyl-4-oxo-7-phenyl-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-2-yl}sulfanyl)acetamide
CID 27371590
2-({3-cyclopropyl-4-oxo-7-phenyl-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-2-yl}sulfanyl)-N-[(4-fluorophenyl)methyl]acetamide
CID 27564730
2-({3-cyclopropyl-4-oxo-7-phenyl-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-2-yl}sulfanyl)-N-(2,5-difluorophenyl)acetamide
CID 27564737
N-(2,5-difluorophenyl)-2-[(3-ethyl-4-oxo-7-phenyl-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 30845088
N-(3-fluorophenyl)-2-((4-oxo-7-phenyl-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 135908902
N-(2-bromophenyl)-2-({3-methyl-4-oxo-7-phenyl-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-2-yl}sulfanyl)acetamide
CID 27371550
N-(2-ethylphenyl)-2-({3-methyl-4-oxo-7-phenyl-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-2-yl}sulfanyl)acetamide
CID 27371553
N-(4-acetylphenyl)-2-((3-methyl-4-oxo-7-phenyl-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 27371559
N-(3-cyanophenyl)-2-({3-methyl-4-oxo-7-phenyl-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-2-yl}sulfanyl)acetamide
CID 27371561

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[(3-bromophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-2-[(3-bromophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 91811446) is 3-benzyl-2-[(3-bromophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-2-[(3-bromophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-2-[(3-bromophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is O=c1c2[nH]cc(-c3ccccc3)c2nc(SCc2cccc(Br)c2)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-[(3-bromophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is XMKUYGDBFIHTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrN3OS/c27-21-13-7-10-19(14-21)17-32-26-29-23-22(20-11-5-2-6-12-20)15-28-24(23)25(31)30(26)16-18-8-3-1-4-9-18/h1-15,28H,16-17H2.
What are the key properties of 3-benzyl-2-[(3-bromophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
3-benzyl-2-[(3-bromophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 502.44 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[(3-bromophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 91811446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).