2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one

C21H20N4O2S2 — CID 60546893

IUPAC2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
SMILESC=CCn1c(SC(C)c2nc(CC)no2)nc2cc(-c3ccccc3)sc2c1=O
InChIInChI=1S/C21H20N4O2S2/c1-4-11-25-20(26)18-15(12-16(29-18)14-9-7-6-8-10-14)22-21(25)28-13(3)19-23-17(5-2)24-27-19/h4,6-10,12-13H,1,5,11H2,2-3H3
InChIKeyORYLUYPVKHTMLO-UHFFFAOYSA-N
MW424.55 g/mol
LogP5.11
Rot. Bonds7

About 2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one

2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one (PubChem CID 60546893) has the molecular formula C21H20N4O2S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
PubChem CID60546893
Molecular FormulaC21H20N4O2S2
Molecular Weight424.55 g/mol
Exact Mass424.10
IUPAC Name2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
SMILESC=CCn1c(SC(C)c2nc(CC)no2)nc2cc(-c3ccccc3)sc2c1=O
InChIInChI=1S/C21H20N4O2S2/c1-4-11-25-20(26)18-15(12-16(29-18)14-9-7-6-8-10-14)22-21(25)28-13(3)19-23-17(5-2)24-27-19/h4,6-10,12-13H,1,5,11H2,2-3H3
InChIKeyORYLUYPVKHTMLO-UHFFFAOYSA-N
XLogP5.11
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-phenyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 55996108
N-(2,5-dimethylpyrazol-3-yl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 36621894
5-[1-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 55592389
3-ethyl-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 55573916
5-[1-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole
CID 51259609
N-(ethylcarbamoyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 42970606
(2R)-N-cyclopropyl-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 7886135
methyl 2-[4-oxo-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-3-yl]acetate
CID 42948055
5-[1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole
CID 55441862
6-bromo-3-propyl-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 55578353
6-bromo-3-(2-methylpropyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 46567485
3-(3,5-dimethylphenyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 46567463

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one (CID 60546893) is 2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one is C=CCn1c(SC(C)c2nc(CC)no2)nc2cc(-c3ccccc3)sc2c1=O.
What is the InChIKey of 2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is ORYLUYPVKHTMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S2/c1-4-11-25-20(26)18-15(12-16(29-18)14-9-7-6-8-10-14)22-21(25)28-13(3)19-23-17(5-2)24-27-19/h4,6-10,12-13H,1,5,11H2,2-3H3.
What are the key properties of 2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?
2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 424.55 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 60546893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).