2-[(4-ethenylphenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one

C25H25N3OS — CID 46377065

IUPAC2-[(4-ethenylphenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one
SMILESC=Cc1ccc(CSc2nc3c(-c4ccccc4)cn(C)c3c(=O)n2C(C)C)cc1
InChIInChI=1S/C25H25N3OS/c1-5-18-11-13-19(14-12-18)16-30-25-26-22-21(20-9-7-6-8-10-20)15-27(4)23(22)24(29)28(25)17(2)3/h5-15,17H,1,16H2,2-4H3
InChIKeyWMSGWSAKRKJHAU-UHFFFAOYSA-N
MW415.56 g/mol
LogP5.92
Rot. Bonds6

About 2-[(4-ethenylphenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one

2-[(4-ethenylphenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 46377065) has the molecular formula C25H25N3OS and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-[(4-ethenylphenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-ethenylphenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one
PubChem CID46377065
Molecular FormulaC25H25N3OS
Molecular Weight415.56 g/mol
Exact Mass415.17
IUPAC Name2-[(4-ethenylphenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one
SMILESC=Cc1ccc(CSc2nc3c(-c4ccccc4)cn(C)c3c(=O)n2C(C)C)cc1
InChIInChI=1S/C25H25N3OS/c1-5-18-11-13-19(14-12-18)16-30-25-26-22-21(20-9-7-6-8-10-20)15-27(4)23(22)24(29)28(25)17(2)3/h5-15,17H,1,16H2,2-4H3
InChIKeyWMSGWSAKRKJHAU-UHFFFAOYSA-N
XLogP5.92
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethenylphenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-ethenylphenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one (CID 46377065) is 2-[(4-ethenylphenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-ethenylphenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-ethenylphenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one is C=Cc1ccc(CSc2nc3c(-c4ccccc4)cn(C)c3c(=O)n2C(C)C)cc1.
What is the InChIKey of 2-[(4-ethenylphenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is WMSGWSAKRKJHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS/c1-5-18-11-13-19(14-12-18)16-30-25-26-22-21(20-9-7-6-8-10-20)15-27(4)23(22)24(29)28(25)17(2)3/h5-15,17H,1,16H2,2-4H3.
What are the key properties of 2-[(4-ethenylphenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one?
2-[(4-ethenylphenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 415.56 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethenylphenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 46377065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).