2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one

C22H14N4O4S2 — CID 27373170

IUPAC2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCc2nc(-c3ccc4c(c3)OCO4)no2)n1-c1ccccc1
InChIInChI=1S/C22H14N4O4S2/c27-21-19-15(8-9-31-19)23-22(26(21)14-4-2-1-3-5-14)32-11-18-24-20(25-30-18)13-6-7-16-17(10-13)29-12-28-16/h1-10H,11-12H2
InChIKeyJZPDPIZXCMFJAB-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.52
Rot. Bonds5

About 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one

2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one (PubChem CID 27373170) has the molecular formula C22H14N4O4S2 and a molecular weight of 462.51 g/mol. Its IUPAC name is 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one
PubChem CID27373170
Molecular FormulaC22H14N4O4S2
Molecular Weight462.51 g/mol
Exact Mass462.05
IUPAC Name2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCc2nc(-c3ccc4c(c3)OCO4)no2)n1-c1ccccc1
InChIInChI=1S/C22H14N4O4S2/c27-21-19-15(8-9-31-19)23-22(26(21)14-4-2-1-3-5-14)32-11-18-24-20(25-30-18)13-6-7-16-17(10-13)29-12-28-16/h1-10H,11-12H2
InChIKeyJZPDPIZXCMFJAB-UHFFFAOYSA-N
XLogP4.52
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

3-(4-methoxyphenyl)-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 27373210
3-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 17426145
3-benzyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 27373417
7-(4-fluorophenyl)-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 50829444
3-methyl-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 33345743
3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 27373447
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one
CID 42585691
3-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 122243115
3-(1,3-benzodioxol-5-yl)-5-(pyridazin-3-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 172796336
2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921033
7-methyl-6-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 45498677
3-(4-methoxyphenyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 37283773

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one (CID 27373170) is 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2nc(SCc2nc(-c3ccc4c(c3)OCO4)no2)n1-c1ccccc1.
What is the InChIKey of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is JZPDPIZXCMFJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O4S2/c27-21-19-15(8-9-31-19)23-22(26(21)14-4-2-1-3-5-14)32-11-18-24-20(25-30-18)13-6-7-16-17(10-13)29-12-28-16/h1-10H,11-12H2.
What are the key properties of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one?
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 462.51 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27373170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).