3-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride

C13H14ClN5O2S — CID 120859273

IUPAC3-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
SMILESCl.NC1(c2noc(Cn3cnc4sccc4c3=O)n2)CCC1
InChIInChI=1S/C13H13N5O2S.ClH/c14-13(3-1-4-13)12-16-9(20-17-12)6-18-7-15-10-8(11(18)19)2-5-21-10;/h2,5,7H,1,3-4,6,14H2;1H
InChIKeyJVRSRFGBCRZOFP-UHFFFAOYSA-N
MW339.81 g/mol
LogP1.65
Rot. Bonds3

About 3-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride

3-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride (PubChem CID 120859273) has the molecular formula C13H14ClN5O2S and a molecular weight of 339.81 g/mol. Its IUPAC name is 3-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name3-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
PubChem CID120859273
Molecular FormulaC13H14ClN5O2S
Molecular Weight339.81 g/mol
Exact Mass339.06
IUPAC Name3-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
SMILESCl.NC1(c2noc(Cn3cnc4sccc4c3=O)n2)CCC1
InChIInChI=1S/C13H13N5O2S.ClH/c14-13(3-1-4-13)12-16-9(20-17-12)6-18-7-15-10-8(11(18)19)2-5-21-10;/h2,5,7H,1,3-4,6,14H2;1H
InChIKeyJVRSRFGBCRZOFP-UHFFFAOYSA-N
XLogP1.65
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.81
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 120854859
3-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 114218090
3-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 71991561
1-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromopyridin-2-one;hydrochloride
CID 120860417
3-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 32740125
7-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione;hydrochloride
CID 120855518
3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 38827444
3-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 120959512
2-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 120864329
5-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid
CID 55184366
N-[(1-hydroxycyclobutyl)methyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 115668775
5-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]thiophene-2-carbohydrazide
CID 63578955

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride?
The IUPAC name of 3-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride (CID 120859273) is 3-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride.
What is the SMILES notation for 3-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride?
The canonical SMILES for 3-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride is Cl.NC1(c2noc(Cn3cnc4sccc4c3=O)n2)CCC1.
What is the InChIKey of 3-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride?
The InChIKey is JVRSRFGBCRZOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S.ClH/c14-13(3-1-4-13)12-16-9(20-17-12)6-18-7-15-10-8(11(18)19)2-5-21-10;/h2,5,7H,1,3-4,6,14H2;1H.
What are the key properties of 3-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride?
3-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride has a molecular weight of 339.81 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 120859273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).