2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one

C21H22N4O4S2 — CID 27374128

IUPAC2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-c2noc(CSc3nc4ccsc4c(=O)n3CC(C)C)n2)c(OC)c1
InChIInChI=1S/C21H22N4O4S2/c1-12(2)10-25-20(26)18-15(7-8-30-18)22-21(25)31-11-17-23-19(24-29-17)14-6-5-13(27-3)9-16(14)28-4/h5-9,12H,10-11H2,1-4H3
InChIKeyNJAXBVIJIATNJP-UHFFFAOYSA-N
MW458.57 g/mol
LogP4.47
Rot. Bonds8

About 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one

2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 27374128) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID27374128
Molecular FormulaC21H22N4O4S2
Molecular Weight458.57 g/mol
Exact Mass458.11
IUPAC Name2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-c2noc(CSc3nc4ccsc4c(=O)n3CC(C)C)n2)c(OC)c1
InChIInChI=1S/C21H22N4O4S2/c1-12(2)10-25-20(26)18-15(7-8-30-18)22-21(25)31-11-17-23-19(24-29-17)14-6-5-13(27-3)9-16(14)28-4/h5-9,12H,10-11H2,1-4H3
InChIKeyNJAXBVIJIATNJP-UHFFFAOYSA-N
XLogP4.47
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}thio)-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 2227784
2-(((3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 27373279
2-(((3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 27373280
2-(((3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)-3-(4-methoxybenzyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 27373440
2-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide
CID 27375518
3-cyclopropyl-2-({[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27375040
2-(((3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)-3-ethylquinazolin-4(3H)-one
CID 16571726
2-({[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-3-phenyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27373173
2-({[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-3-benzyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27373423
3-benzyl-2-({[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27373427
3-benzyl-2-({[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27373430
3-butyl-2-({[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27373454

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one (CID 27374128) is 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one is COc1ccc(-c2noc(CSc3nc4ccsc4c(=O)n3CC(C)C)n2)c(OC)c1.
What is the InChIKey of 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is NJAXBVIJIATNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-12(2)10-25-20(26)18-15(7-8-30-18)22-21(25)31-11-17-23-19(24-29-17)14-6-5-13(27-3)9-16(14)28-4/h5-9,12H,10-11H2,1-4H3.
What are the key properties of 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one?
2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 458.57 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27374128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).