3-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride

C18H18ClN5O2S2 — CID 120854859

IUPAC3-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride
SMILESCl.NC1(c2noc(Cn3cnc4scc(-c5cccs5)c4c3=O)n2)CCCC1
InChIInChI=1S/C18H17N5O2S2.ClH/c19-18(5-1-2-6-18)17-21-13(25-22-17)8-23-10-20-15-14(16(23)24)11(9-27-15)12-4-3-7-26-12;/h3-4,7,9-10H,1-2,5-6,8,19H2;1H
InChIKeyXLIWOILZWCDEHC-UHFFFAOYSA-N
MW435.96 g/mol
LogP3.77
Rot. Bonds4

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

3-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride (PubChem CID 120854859) has the molecular formula C18H18ClN5O2S2 and a molecular weight of 435.96 g/mol. Its IUPAC name is 3-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name3-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride
PubChem CID120854859
Molecular FormulaC18H18ClN5O2S2
Molecular Weight435.96 g/mol
Exact Mass435.06
IUPAC Name3-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride
SMILESCl.NC1(c2noc(Cn3cnc4scc(-c5cccs5)c4c3=O)n2)CCCC1
InChIInChI=1S/C18H17N5O2S2.ClH/c19-18(5-1-2-6-18)17-21-13(25-22-17)8-23-10-20-15-14(16(23)24)11(9-27-15)12-4-3-7-26-12;/h3-4,7,9-10H,1-2,5-6,8,19H2;1H
InChIKeyXLIWOILZWCDEHC-UHFFFAOYSA-N
XLogP3.77
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 138042506
3-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 120859273
3-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 39776036
3-[2-(azetidin-1-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 134015611
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 55450178
3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 119372831
5-(4-chlorophenyl)-3-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 38847606
N-cycloheptyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 4783612
3-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 119483247
2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 24563675
3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-thiophen-2-ylpropan-1-one;hydrochloride
CID 120852871
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 38865781

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride?
The IUPAC name of 3-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride (CID 120854859) is 3-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride.
What is the SMILES notation for 3-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride?
The canonical SMILES for 3-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride is Cl.NC1(c2noc(Cn3cnc4scc(-c5cccs5)c4c3=O)n2)CCCC1.
What is the InChIKey of 3-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride?
The InChIKey is XLIWOILZWCDEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S2.ClH/c19-18(5-1-2-6-18)17-21-13(25-22-17)8-23-10-20-15-14(16(23)24)11(9-27-15)12-4-3-7-26-12;/h3-4,7,9-10H,1-2,5-6,8,19H2;1H.
What are the key properties of 3-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride?
3-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride has a molecular weight of 435.96 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 120854859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).