6-benzoyl-2-(3-methylsulfanylpropyl)-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

C23H21N3O2S — CID 137226418

IUPAC6-benzoyl-2-(3-methylsulfanylpropyl)-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCSCCCc1nc2[nH]c(C(=O)c3ccccc3)c(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C23H21N3O2S/c1-29-14-8-13-17-24-22-19(23(28)25-17)18(15-9-4-2-5-10-15)20(26-22)21(27)16-11-6-3-7-12-16/h2-7,9-12H,8,13-14H2,1H3,(H2,24,25,26,28)
InChIKeyXYZDSHQQBSXTEF-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.44
Rot. Bonds7

About 6-benzoyl-2-(3-methylsulfanylpropyl)-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

6-benzoyl-2-(3-methylsulfanylpropyl)-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 137226418) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 6-benzoyl-2-(3-methylsulfanylpropyl)-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-benzoyl-2-(3-methylsulfanylpropyl)-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID137226418
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name6-benzoyl-2-(3-methylsulfanylpropyl)-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCSCCCc1nc2[nH]c(C(=O)c3ccccc3)c(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C23H21N3O2S/c1-29-14-8-13-17-24-22-19(23(28)25-17)18(15-9-4-2-5-10-15)20(26-22)21(27)16-11-6-3-7-12-16/h2-7,9-12H,8,13-14H2,1H3,(H2,24,25,26,28)
InChIKeyXYZDSHQQBSXTEF-UHFFFAOYSA-N
XLogP4.44
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-Amino-5,6-Diphenyl-3h-Pyrrolo[2,3-D]pyrimidin-4(7h)-One
CID 135566678
2-Amino-5-Phenethyl-6-Phenyl-3h-Pyrrolo[2,3-D]pyrimidin-4(7h)-One
CID 135566680
6-Benzoyl-2-pent-4-ynyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136053645
6-Benzoyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136219305
3-(6-Benzoyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile
CID 136239470
6-Benzoyl-5-(3-iodophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136244577
6-Benzoyl-2-methyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136951107
6-Benzoyl-5-(3-chlorophenyl)-2-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136951110
6-Benzoyl-5-(3-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136219306
2-Amino-5,6-bis(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137100792
6-Benzoyl-2-but-3-ynyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137189928
Ethyl 5-(6-benzoyl-4-oxo-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl)pentanoate
CID 137226346

Frequently Asked Questions

What is the IUPAC name of 6-benzoyl-2-(3-methylsulfanylpropyl)-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-benzoyl-2-(3-methylsulfanylpropyl)-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 137226418) is 6-benzoyl-2-(3-methylsulfanylpropyl)-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-benzoyl-2-(3-methylsulfanylpropyl)-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-benzoyl-2-(3-methylsulfanylpropyl)-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is CSCCCc1nc2[nH]c(C(=O)c3ccccc3)c(-c3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of 6-benzoyl-2-(3-methylsulfanylpropyl)-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is XYZDSHQQBSXTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-29-14-8-13-17-24-22-19(23(28)25-17)18(15-9-4-2-5-10-15)20(26-22)21(27)16-11-6-3-7-12-16/h2-7,9-12H,8,13-14H2,1H3,(H2,24,25,26,28).
What are the key properties of 6-benzoyl-2-(3-methylsulfanylpropyl)-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
6-benzoyl-2-(3-methylsulfanylpropyl)-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 403.51 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzoyl-2-(3-methylsulfanylpropyl)-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 137226418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).