2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

C22H16FN5O2S — CID 95921033

IUPAC2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1cc2nc(SCc3nc(-c4cccc(F)c4)no3)n(-c3ccccc3)c(=O)c2[nH]1
InChIInChI=1S/C22H16FN5O2S/c1-13-10-17-19(24-13)21(29)28(16-8-3-2-4-9-16)22(25-17)31-12-18-26-20(27-30-18)14-6-5-7-15(23)11-14/h2-11,24H,12H2,1H3
InChIKeyTWTFCOANLFRNRH-UHFFFAOYSA-N
MW433.47 g/mol
LogP4.50
Rot. Bonds5

About 2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 95921033) has the molecular formula C22H16FN5O2S and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID95921033
Molecular FormulaC22H16FN5O2S
Molecular Weight433.47 g/mol
Exact Mass433.10
IUPAC Name2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1cc2nc(SCc3nc(-c4cccc(F)c4)no3)n(-c3ccccc3)c(=O)c2[nH]1
InChIInChI=1S/C22H16FN5O2S/c1-13-10-17-19(24-13)21(29)28(16-8-3-2-4-9-16)22(25-17)31-12-18-26-20(27-30-18)14-6-5-7-15(23)11-14/h2-11,24H,12H2,1H3
InChIKeyTWTFCOANLFRNRH-UHFFFAOYSA-N
XLogP4.50
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

3-(4-fluorophenyl)-6-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921071
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 91623463
3-(4-fluorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 122243114
2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921024
2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927752
2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one
CID 136741692
N-(4-fluorophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927251
3-butyl-6-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920978
3-(4-methoxyphenyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 37283773
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one
CID 42585691
3-(3-fluoro-4-methylphenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 24522638
2-[(3,4-difluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921311

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 95921033) is 2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is Cc1cc2nc(SCc3nc(-c4cccc(F)c4)no3)n(-c3ccccc3)c(=O)c2[nH]1.
What is the InChIKey of 2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is TWTFCOANLFRNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O2S/c1-13-10-17-19(24-13)21(29)28(16-8-3-2-4-9-16)22(25-17)31-12-18-26-20(27-30-18)14-6-5-7-15(23)11-14/h2-11,24H,12H2,1H3.
What are the key properties of 2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 433.47 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 95921033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).