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

C19H17FN4O2S2 — CID 38855408

IUPAC3-ethyl-2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCn1c(SCc2noc(-c3ccc(F)cc3)n2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C19H17FN4O2S2/c1-4-24-18(25)15-10(2)11(3)28-17(15)22-19(24)27-9-14-21-16(26-23-14)12-5-7-13(20)8-6-12/h5-8H,4,9H2,1-3H3
InChIKeyMGHKEKRKYLTNRH-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.58
Rot. Bonds5

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

3-ethyl-2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 38855408) has the molecular formula C19H17FN4O2S2 and a molecular weight of 416.50 g/mol. Its IUPAC name is 3-ethyl-2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID38855408
Molecular FormulaC19H17FN4O2S2
Molecular Weight416.50 g/mol
Exact Mass416.08
IUPAC Name3-ethyl-2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCn1c(SCc2noc(-c3ccc(F)cc3)n2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C19H17FN4O2S2/c1-4-24-18(25)15-10(2)11(3)28-17(15)22-19(24)27-9-14-21-16(26-23-14)12-5-7-13(20)8-6-12/h5-8H,4,9H2,1-3H3
InChIKeyMGHKEKRKYLTNRH-UHFFFAOYSA-N
XLogP4.58
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5,6-dimethyl-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 78827210
3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 84602918
3-ethyl-5,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 933824
3-ethyl-5,6-dimethyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 37059540
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 3262352
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 31132776
4-[3-ethyl-5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile
CID 8672142
3-ethyl-5,6-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 2491927
3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole
CID 37326798
3-ethyl-5,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 3674574
2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethyl-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one
CID 55812530
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-butyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 38866363

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 38855408) is 3-ethyl-2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is CCn1c(SCc2noc(-c3ccc(F)cc3)n2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 3-ethyl-2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is MGHKEKRKYLTNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2S2/c1-4-24-18(25)15-10(2)11(3)28-17(15)22-19(24)27-9-14-21-16(26-23-14)12-5-7-13(20)8-6-12/h5-8H,4,9H2,1-3H3.
What are the key properties of 3-ethyl-2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-ethyl-2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 416.50 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 38855408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).