2-[[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C14H17N5O3S — CID 136654379

IUPAC2-[[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCOCc1noc(C(C)N(C)Cc2nc3ccsc3c(=O)[nH]2)n1
InChIInChI=1S/C14H17N5O3S/c1-8(14-17-11(7-21-3)18-22-14)19(2)6-10-15-9-4-5-23-12(9)13(20)16-10/h4-5,8H,6-7H2,1-3H3,(H,15,16,20)
InChIKeyPRVRHJODCGWFDS-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.71
Rot. Bonds6

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

2-[[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136654379) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is 2-[[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136654379
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC Name2-[[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCOCc1noc(C(C)N(C)Cc2nc3ccsc3c(=O)[nH]2)n1
InChIInChI=1S/C14H17N5O3S/c1-8(14-17-11(7-21-3)18-22-14)19(2)6-10-15-9-4-5-23-12(9)13(20)16-10/h4-5,8H,6-7H2,1-3H3,(H,15,16,20)
InChIKeyPRVRHJODCGWFDS-UHFFFAOYSA-N
XLogP1.71
TPSA97.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 136654379) is 2-[[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is COCc1noc(C(C)N(C)Cc2nc3ccsc3c(=O)[nH]2)n1.
What is the InChIKey of 2-[[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is PRVRHJODCGWFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-8(14-17-11(7-21-3)18-22-14)19(2)6-10-15-9-4-5-23-12(9)13(20)16-10/h4-5,8H,6-7H2,1-3H3,(H,15,16,20).
What are the key properties of 2-[[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 335.39 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136654379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).