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

C19H16N4O5S2 — CID 27373607

IUPAC2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methoxyethyl)thieno[3,2-d]pyrimidin-4-one
SMILESCOCCn1c(SCc2nc(-c3ccc4c(c3)OCO4)no2)nc2ccsc2c1=O
InChIInChI=1S/C19H16N4O5S2/c1-25-6-5-23-18(24)16-12(4-7-29-16)20-19(23)30-9-15-21-17(22-28-15)11-2-3-13-14(8-11)27-10-26-13/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyQBDLTIVPACKNQU-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.18
Rot. Bonds7

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

2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methoxyethyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 27373607) has the molecular formula C19H16N4O5S2 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methoxyethyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methoxyethyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID27373607
Molecular FormulaC19H16N4O5S2
Molecular Weight444.49 g/mol
Exact Mass444.06
IUPAC Name2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methoxyethyl)thieno[3,2-d]pyrimidin-4-one
SMILESCOCCn1c(SCc2nc(-c3ccc4c(c3)OCO4)no2)nc2ccsc2c1=O
InChIInChI=1S/C19H16N4O5S2/c1-25-6-5-23-18(24)16-12(4-7-29-16)20-19(23)30-9-15-21-17(22-28-15)11-2-3-13-14(8-11)27-10-26-13/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyQBDLTIVPACKNQU-UHFFFAOYSA-N
XLogP3.18
TPSA101.50 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methoxyethyl)thieno[3,2-d]pyrimidin-4-one with MolForge

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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-(2-methoxyethyl)thieno[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-(2-methoxyethyl)thieno[3,2-d]pyrimidin-4-one (CID 27373607) is 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methoxyethyl)thieno[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-(2-methoxyethyl)thieno[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-(2-methoxyethyl)thieno[3,2-d]pyrimidin-4-one is COCCn1c(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-(2-methoxyethyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is QBDLTIVPACKNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5S2/c1-25-6-5-23-18(24)16-12(4-7-29-16)20-19(23)30-9-15-21-17(22-28-15)11-2-3-13-14(8-11)27-10-26-13/h2-4,7-8H,5-6,9-10H2,1H3.
What are the key properties of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methoxyethyl)thieno[3,2-d]pyrimidin-4-one?
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-methoxyethyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 444.49 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 11 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-(2-methoxyethyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27373607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).