2-benzylsulfanyl-5-methyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one

C23H23N3OS — CID 46377030

IUPAC2-benzylsulfanyl-5-methyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one
SMILESCCCn1c(SCc2ccccc2)nc2c(-c3ccccc3)cn(C)c2c1=O
InChIInChI=1S/C23H23N3OS/c1-3-14-26-22(27)21-20(19(15-25(21)2)18-12-8-5-9-13-18)24-23(26)28-16-17-10-6-4-7-11-17/h4-13,15H,3,14,16H2,1-2H3
InChIKeyIHWBWJOAICPYNN-UHFFFAOYSA-N
MW389.52 g/mol
LogP5.10
Rot. Bonds6

About 2-benzylsulfanyl-5-methyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one

2-benzylsulfanyl-5-methyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 46377030) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-methyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-5-methyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one
PubChem CID46377030
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC Name2-benzylsulfanyl-5-methyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one
SMILESCCCn1c(SCc2ccccc2)nc2c(-c3ccccc3)cn(C)c2c1=O
InChIInChI=1S/C23H23N3OS/c1-3-14-26-22(27)21-20(19(15-25(21)2)18-12-8-5-9-13-18)24-23(26)28-16-17-10-6-4-7-11-17/h4-13,15H,3,14,16H2,1-2H3
InChIKeyIHWBWJOAICPYNN-UHFFFAOYSA-N
XLogP5.10
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-benzylsulfanyl-5-methyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-2-(2-methylpropylsulfanyl)-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one
CID 46377029
5-methyl-2-methylsulfanyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one
CID 46377026
methyl 5-[(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 46377044
N-butyl-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 50819790
2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 46376937
N-[(4-methoxyphenyl)methyl]-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 50819755
N-(4-cyanophenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46376945
2-[(4-ethenylphenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one
CID 46377065
N-(3-fluoro-4-methylphenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46376955
3-cyclopropyl-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-phenylpyrrolo[3,2-d]pyrimidin-4-one
CID 46377083
2-benzylsulfanyl-4,5-diphenyl-1-propylimidazole
CID 3323531
2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one
CID 46377058

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-methyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-benzylsulfanyl-5-methyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one (CID 46377030) is 2-benzylsulfanyl-5-methyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-5-methyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-benzylsulfanyl-5-methyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one is CCCn1c(SCc2ccccc2)nc2c(-c3ccccc3)cn(C)c2c1=O.
What is the InChIKey of 2-benzylsulfanyl-5-methyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is IHWBWJOAICPYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS/c1-3-14-26-22(27)21-20(19(15-25(21)2)18-12-8-5-9-13-18)24-23(26)28-16-17-10-6-4-7-11-17/h4-13,15H,3,14,16H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-5-methyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one?
2-benzylsulfanyl-5-methyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 389.52 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-methyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 46377030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).