6-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidin-4-one

C25H22N4O3S — CID 55424324

IUPAC6-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-c2cc3ncn(Cc4nc(-c5ccc(C(C)C)cc5)no4)c(=O)c3s2)cc1
InChIInChI=1S/C25H22N4O3S/c1-15(2)16-4-6-18(7-5-16)24-27-22(32-28-24)13-29-14-26-20-12-21(33-23(20)25(29)30)17-8-10-19(31-3)11-9-17/h4-12,14-15H,13H2,1-3H3
InChIKeyJBWSOGMMJMWAHV-UHFFFAOYSA-N
MW458.54 g/mol
LogP5.36
Rot. Bonds6

About 6-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidin-4-one

6-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 55424324) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID55424324
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name6-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-c2cc3ncn(Cc4nc(-c5ccc(C(C)C)cc5)no4)c(=O)c3s2)cc1
InChIInChI=1S/C25H22N4O3S/c1-15(2)16-4-6-18(7-5-16)24-27-22(32-28-24)13-29-14-26-20-12-21(33-23(20)25(29)30)17-8-10-19(31-3)11-9-17/h4-12,14-15H,13H2,1-3H3
InChIKeyJBWSOGMMJMWAHV-UHFFFAOYSA-N
XLogP5.36
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-(4-methoxyphenyl)-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 56520825
6-ethyl-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 18203193
3-(3-hydroxypropyl)-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 110892016
6,8-dichloro-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one
CID 30759999
2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 7636682
3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 55602752
6-(3-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 102232676
3-methyl-6-phenyl-2-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 46384828
6-methoxy-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]quinazolin-4-one
CID 39820468
3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 46515515
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 17358710
2-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one
CID 53077352

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidin-4-one (CID 55424324) is 6-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidin-4-one is COc1ccc(-c2cc3ncn(Cc4nc(-c5ccc(C(C)C)cc5)no4)c(=O)c3s2)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is JBWSOGMMJMWAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-15(2)16-4-6-18(7-5-16)24-27-22(32-28-24)13-29-14-26-20-12-21(33-23(20)25(29)30)17-8-10-19(31-3)11-9-17/h4-12,14-15H,13H2,1-3H3.
What are the key properties of 6-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidin-4-one?
6-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 458.54 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 55424324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).