2-benzylsulfanyl-3-(3-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

C26H21N3OS — CID 91811398

IUPAC2-benzylsulfanyl-3-(3-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1cccc(-n2c(SCc3ccccc3)nc3c(-c4ccccc4)c[nH]c3c2=O)c1
InChIInChI=1S/C26H21N3OS/c1-18-9-8-14-21(15-18)29-25(30)24-23(22(16-27-24)20-12-6-3-7-13-20)28-26(29)31-17-19-10-4-2-5-11-19/h2-16,27H,17H2,1H3
InChIKeyYBINXYXYVULREA-UHFFFAOYSA-N
MW423.54 g/mol
LogP5.98
Rot. Bonds5

About 2-benzylsulfanyl-3-(3-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

2-benzylsulfanyl-3-(3-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 91811398) has the molecular formula C26H21N3OS and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-(3-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3-(3-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID91811398
Molecular FormulaC26H21N3OS
Molecular Weight423.54 g/mol
Exact Mass423.14
IUPAC Name2-benzylsulfanyl-3-(3-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1cccc(-n2c(SCc3ccccc3)nc3c(-c4ccccc4)c[nH]c3c2=O)c1
InChIInChI=1S/C26H21N3OS/c1-18-9-8-14-21(15-18)29-25(30)24-23(22(16-27-24)20-12-6-3-7-13-20)28-26(29)31-17-19-10-4-2-5-11-19/h2-16,27H,17H2,1H3
InChIKeyYBINXYXYVULREA-UHFFFAOYSA-N
XLogP5.98
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.54
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-ethyl-2-[[3-(3-methylphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 95920107
2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 91811388
ethyl 2-[(4-oxo-3,7-diphenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate
CID 27371757
3-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 91811440
3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799320
3-benzyl-2-[(3-bromophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 91811446
3-[(4-methoxyphenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 91811471
3-benzyl-2-[(3,4-difluorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920004
8-[(3-methylphenyl)methylsulfanyl]-9-phenyl-1H-purin-6-one
CID 135969771
N-[(4-fluorophenyl)methyl]-2-[[3-(4-fluorophenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 95920035
2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 2385702
3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
CID 126100704

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-(3-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-benzylsulfanyl-3-(3-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 91811398) is 2-benzylsulfanyl-3-(3-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-3-(3-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-benzylsulfanyl-3-(3-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is Cc1cccc(-n2c(SCc3ccccc3)nc3c(-c4ccccc4)c[nH]c3c2=O)c1.
What is the InChIKey of 2-benzylsulfanyl-3-(3-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is YBINXYXYVULREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3OS/c1-18-9-8-14-21(15-18)29-25(30)24-23(22(16-27-24)20-12-6-3-7-13-20)28-26(29)31-17-19-10-4-2-5-11-19/h2-16,27H,17H2,1H3.
What are the key properties of 2-benzylsulfanyl-3-(3-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
2-benzylsulfanyl-3-(3-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 423.54 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-(3-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 91811398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).