3-[(3-methoxyphenyl)methyl]-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

C22H17N5O3S2 — CID 50772033

IUPAC3-[(3-methoxyphenyl)methyl]-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cccc(Cn2c(SCc3nc(-c4ccccn4)no3)nc3ccsc3c2=O)c1
InChIInChI=1S/C22H17N5O3S2/c1-29-15-6-4-5-14(11-15)12-27-21(28)19-16(8-10-31-19)24-22(27)32-13-18-25-20(26-30-18)17-7-2-3-9-23-17/h2-11H,12-13H2,1H3
InChIKeyNFHQAFHKIDBRFZ-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.25
Rot. Bonds7

About 3-[(3-methoxyphenyl)methyl]-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

3-[(3-methoxyphenyl)methyl]-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 50772033) has the molecular formula C22H17N5O3S2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methyl]-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methyl]-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID50772033
Molecular FormulaC22H17N5O3S2
Molecular Weight463.54 g/mol
Exact Mass463.08
IUPAC Name3-[(3-methoxyphenyl)methyl]-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cccc(Cn2c(SCc3nc(-c4ccccn4)no3)nc3ccsc3c2=O)c1
InChIInChI=1S/C22H17N5O3S2/c1-29-15-6-4-5-14(11-15)12-27-21(28)19-16(8-10-31-19)24-22(27)32-13-18-25-20(26-30-18)17-7-2-3-9-23-17/h2-11H,12-13H2,1H3
InChIKeyNFHQAFHKIDBRFZ-UHFFFAOYSA-N
XLogP4.25
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[(3-methoxyphenyl)methyl]-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

3-benzyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 27373417
3-[(3-methoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 46922154
N-(3,5-dimethoxyphenyl)-2-[3-[(3-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922197
3-benzyl-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 91811188
3-(4-methoxyphenyl)-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 27373210
3-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 17426145
3-butyl-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 50771852
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 53131135
6-methoxy-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]quinazolin-4-one
CID 39820468
3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 27373447
3-(3-methoxyphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 41299285
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one
CID 44594795

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methyl]-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[(3-methoxyphenyl)methyl]-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 50772033) is 3-[(3-methoxyphenyl)methyl]-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(3-methoxyphenyl)methyl]-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[(3-methoxyphenyl)methyl]-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is COc1cccc(Cn2c(SCc3nc(-c4ccccn4)no3)nc3ccsc3c2=O)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methyl]-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is NFHQAFHKIDBRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3S2/c1-29-15-6-4-5-14(11-15)12-27-21(28)19-16(8-10-31-19)24-22(27)32-13-18-25-20(26-30-18)17-7-2-3-9-23-17/h2-11H,12-13H2,1H3.
What are the key properties of 3-[(3-methoxyphenyl)methyl]-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-[(3-methoxyphenyl)methyl]-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 463.54 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methyl]-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 50772033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).