7-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one

C18H11N3O3S — CID 137429360

IUPAC7-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccccn2)nc2c(-c3ccc4c(c3)OCO4)csc12
InChIInChI=1S/C18H11N3O3S/c22-18-16-15(20-17(21-18)12-3-1-2-6-19-12)11(8-25-16)10-4-5-13-14(7-10)24-9-23-13/h1-8H,9H2,(H,20,21,22)
InChIKeyDKUUDTZXPYISOD-UHFFFAOYSA-N
MW349.37 g/mol
LogP3.44
Rot. Bonds2

About 7-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one

7-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137429360) has the molecular formula C18H11N3O3S and a molecular weight of 349.37 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137429360
Molecular FormulaC18H11N3O3S
Molecular Weight349.37 g/mol
Exact Mass349.05
IUPAC Name7-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccccn2)nc2c(-c3ccc4c(c3)OCO4)csc12
InChIInChI=1S/C18H11N3O3S/c22-18-16-15(20-17(21-18)12-3-1-2-6-19-12)11(8-25-16)10-4-5-13-14(7-10)24-9-23-13/h1-8H,9H2,(H,20,21,22)
InChIKeyDKUUDTZXPYISOD-UHFFFAOYSA-N
XLogP3.44
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-3H-thieno[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

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (CID 137429360) is 7-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(-c2ccccn2)nc2c(-c3ccc4c(c3)OCO4)csc12.
What is the InChIKey of 7-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is DKUUDTZXPYISOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O3S/c22-18-16-15(20-17(21-18)12-3-1-2-6-19-12)11(8-25-16)10-4-5-13-14(7-10)24-9-23-13/h1-8H,9H2,(H,20,21,22).
What are the key properties of 7-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
7-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 349.37 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137429360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).