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

C21H22N4O2S2 — CID 27373462

IUPAC2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one
SMILESCCCCCn1c(SCc2nc(-c3cccc(C)c3)no2)nc2ccsc2c1=O
InChIInChI=1S/C21H22N4O2S2/c1-3-4-5-10-25-20(26)18-16(9-11-28-18)22-21(25)29-13-17-23-19(24-27-17)15-8-6-7-14(2)12-15/h6-9,11-12H,3-5,10,13H2,1-2H3
InChIKeyVQHTXTUSHQABIC-UHFFFAOYSA-N
MW426.57 g/mol
LogP5.30
Rot. Bonds8

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

2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one (PubChem CID 27373462) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one
PubChem CID27373462
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC Name2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one
SMILESCCCCCn1c(SCc2nc(-c3cccc(C)c3)no2)nc2ccsc2c1=O
InChIInChI=1S/C21H22N4O2S2/c1-3-4-5-10-25-20(26)18-16(9-11-28-18)22-21(25)29-13-17-23-19(24-27-17)15-8-6-7-14(2)12-15/h6-9,11-12H,3-5,10,13H2,1-2H3
InChIKeyVQHTXTUSHQABIC-UHFFFAOYSA-N
XLogP5.30
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.57
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one (CID 27373462) is 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one is CCCCCn1c(SCc2nc(-c3cccc(C)c3)no2)nc2ccsc2c1=O.
What is the InChIKey of 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is VQHTXTUSHQABIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-3-4-5-10-25-20(26)18-16(9-11-28-18)22-21(25)29-13-17-23-19(24-27-17)15-8-6-7-14(2)12-15/h6-9,11-12H,3-5,10,13H2,1-2H3.
What are the key properties of 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one?
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 426.57 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27373462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).