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

C22H15FN4O2S2 — CID 30850366

IUPAC2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-6-phenylthieno[3,2-d]pyrimidin-4-one
SMILESCn1c(SCc2nc(-c3ccc(F)cc3)no2)nc2cc(-c3ccccc3)sc2c1=O
InChIInChI=1S/C22H15FN4O2S2/c1-27-21(28)19-16(11-17(31-19)13-5-3-2-4-6-13)24-22(27)30-12-18-25-20(26-29-18)14-7-9-15(23)10-8-14/h2-11H,12H2,1H3
InChIKeyPZYMBUHLJKDFPA-UHFFFAOYSA-N
MW450.52 g/mol
LogP5.14
Rot. Bonds5

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

2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-6-phenylthieno[3,2-d]pyrimidin-4-one (PubChem CID 30850366) has the molecular formula C22H15FN4O2S2 and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-6-phenylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-6-phenylthieno[3,2-d]pyrimidin-4-one
PubChem CID30850366
Molecular FormulaC22H15FN4O2S2
Molecular Weight450.52 g/mol
Exact Mass450.06
IUPAC Name2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-6-phenylthieno[3,2-d]pyrimidin-4-one
SMILESCn1c(SCc2nc(-c3ccc(F)cc3)no2)nc2cc(-c3ccccc3)sc2c1=O
InChIInChI=1S/C22H15FN4O2S2/c1-27-21(28)19-16(11-17(31-19)13-5-3-2-4-6-13)24-22(27)30-12-18-25-20(26-29-18)14-7-9-15(23)10-8-14/h2-11H,12H2,1H3
InChIKeyPZYMBUHLJKDFPA-UHFFFAOYSA-N
XLogP5.14
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-methyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 30850364
3-methyl-6-phenyl-2-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 46384828
3-methyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 30850370
3-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 17426145
3-methyl-2-[(2-methylphenyl)methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 46384815
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18193539
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18192132
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylquinazolin-4-one
CID 91811154
N-(2,4-difluorophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 30850344
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 91623463
3-methyl-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 33345743
3-(3-methoxyphenyl)-6-methyl-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 98485983

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-6-phenylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-6-phenylthieno[3,2-d]pyrimidin-4-one (CID 30850366) is 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-6-phenylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-6-phenylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-6-phenylthieno[3,2-d]pyrimidin-4-one is Cn1c(SCc2nc(-c3ccc(F)cc3)no2)nc2cc(-c3ccccc3)sc2c1=O.
What is the InChIKey of 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-6-phenylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is PZYMBUHLJKDFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O2S2/c1-27-21(28)19-16(11-17(31-19)13-5-3-2-4-6-13)24-22(27)30-12-18-25-20(26-29-18)14-7-9-15(23)10-8-14/h2-11H,12H2,1H3.
What are the key properties of 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-6-phenylthieno[3,2-d]pyrimidin-4-one?
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-6-phenylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 450.52 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-6-phenylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 30850366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).