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

C21H20N4O4S2 — CID 27373465

IUPAC2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one
SMILESCCCCCn1c(SCc2nc(-c3ccc4c(c3)OCO4)no2)nc2ccsc2c1=O
InChIInChI=1S/C21H20N4O4S2/c1-2-3-4-8-25-20(26)18-14(7-9-30-18)22-21(25)31-11-17-23-19(24-29-17)13-5-6-15-16(10-13)28-12-27-15/h5-7,9-10H,2-4,8,11-12H2,1H3
InChIKeyPGDBAFIGTXVEET-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.72
Rot. Bonds8

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

2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one (PubChem CID 27373465) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one
PubChem CID27373465
Molecular FormulaC21H20N4O4S2
Molecular Weight456.55 g/mol
Exact Mass456.09
IUPAC Name2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one
SMILESCCCCCn1c(SCc2nc(-c3ccc4c(c3)OCO4)no2)nc2ccsc2c1=O
InChIInChI=1S/C21H20N4O4S2/c1-2-3-4-8-25-20(26)18-14(7-9-30-18)22-21(25)31-11-17-23-19(24-29-17)13-5-6-15-16(10-13)28-12-27-15/h5-7,9-10H,2-4,8,11-12H2,1H3
InChIKeyPGDBAFIGTXVEET-UHFFFAOYSA-N
XLogP4.72
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylthieno[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-pentylthieno[3,2-d]pyrimidin-4-one (CID 27373465) is 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylthieno[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-pentylthieno[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-pentylthieno[3,2-d]pyrimidin-4-one is CCCCCn1c(SCc2nc(-c3ccc4c(c3)OCO4)no2)nc2ccsc2c1=O.
What is the InChIKey of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is PGDBAFIGTXVEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S2/c1-2-3-4-8-25-20(26)18-14(7-9-30-18)22-21(25)31-11-17-23-19(24-29-17)13-5-6-15-16(10-13)28-12-27-15/h5-7,9-10H,2-4,8,11-12H2,1H3.
What are the key properties of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one?
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 456.55 g/mol, XLogP of 4.72, 8 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-pentylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27373465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).