5-(4-fluorophenyl)-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one

C17H13FN4O2S2 — CID 42890314

IUPAC5-(4-fluorophenyl)-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1noc(C(C)Sc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)n1
InChIInChI=1S/C17H13FN4O2S2/c1-8(15-19-9(2)22-24-15)26-17-20-14(23)13-12(7-25-16(13)21-17)10-3-5-11(18)6-4-10/h3-8H,1-2H3,(H,20,21,23)
InChIKeySCNCCDUVCMSOLU-UHFFFAOYSA-N
MW388.45 g/mol
LogP4.34
Rot. Bonds4

About 5-(4-fluorophenyl)-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(4-fluorophenyl)-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42890314) has the molecular formula C17H13FN4O2S2 and a molecular weight of 388.45 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42890314
Molecular FormulaC17H13FN4O2S2
Molecular Weight388.45 g/mol
Exact Mass388.05
IUPAC Name5-(4-fluorophenyl)-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1noc(C(C)Sc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)n1
InChIInChI=1S/C17H13FN4O2S2/c1-8(15-19-9(2)22-24-15)26-17-20-14(23)13-12(7-25-16(13)21-17)10-3-5-11(18)6-4-10/h3-8H,1-2H3,(H,20,21,23)
InChIKeySCNCCDUVCMSOLU-UHFFFAOYSA-N
XLogP4.34
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-fluorophenyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 135938658
5-(4-fluorophenyl)-2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 31707459
2-methylsulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7576180
N-(tert-butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 24500809
2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 24500798
5-[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 42948014
5-[(1R)-1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-3-propyl-1,2,4-oxadiazole
CID 35170206
2-[1-[3-[3-fluoro-4-(2-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 167878757
5-(4-fluorophenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82321979
2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43032371
butyl 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 18224839
ethyl (2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-2-phenylacetate
CID 40854555

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-fluorophenyl)-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 42890314) is 5-(4-fluorophenyl)-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-fluorophenyl)-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-fluorophenyl)-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1noc(C(C)Sc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)n1.
What is the InChIKey of 5-(4-fluorophenyl)-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is SCNCCDUVCMSOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O2S2/c1-8(15-19-9(2)22-24-15)26-17-20-14(23)13-12(7-25-16(13)21-17)10-3-5-11(18)6-4-10/h3-8H,1-2H3,(H,20,21,23).
What are the key properties of 5-(4-fluorophenyl)-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(4-fluorophenyl)-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 388.45 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42890314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).