7-[4-(oxolan-3-yloxy)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one

C21H17N3O3S — CID 137429381

IUPAC7-[4-(oxolan-3-yloxy)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccccn2)nc2c(-c3ccc(OC4CCOC4)cc3)csc12
InChIInChI=1S/C21H17N3O3S/c25-21-19-18(23-20(24-21)17-3-1-2-9-22-17)16(12-28-19)13-4-6-14(7-5-13)27-15-8-10-26-11-15/h1-7,9,12,15H,8,10-11H2,(H,23,24,25)
InChIKeyWDEUKANMJLMDPZ-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.88
Rot. Bonds4

About 7-[4-(oxolan-3-yloxy)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one

7-[4-(oxolan-3-yloxy)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137429381) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 7-[4-(oxolan-3-yloxy)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-(oxolan-3-yloxy)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137429381
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name7-[4-(oxolan-3-yloxy)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccccn2)nc2c(-c3ccc(OC4CCOC4)cc3)csc12
InChIInChI=1S/C21H17N3O3S/c25-21-19-18(23-20(24-21)17-3-1-2-9-22-17)16(12-28-19)13-4-6-14(7-5-13)27-15-8-10-26-11-15/h1-7,9,12,15H,8,10-11H2,(H,23,24,25)
InChIKeyWDEUKANMJLMDPZ-UHFFFAOYSA-N
XLogP3.88
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(oxolan-3-yloxy)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[4-(oxolan-3-yloxy)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (CID 137429381) is 7-[4-(oxolan-3-yloxy)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[4-(oxolan-3-yloxy)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[4-(oxolan-3-yloxy)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(-c2ccccn2)nc2c(-c3ccc(OC4CCOC4)cc3)csc12.
What is the InChIKey of 7-[4-(oxolan-3-yloxy)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is WDEUKANMJLMDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c25-21-19-18(23-20(24-21)17-3-1-2-9-22-17)16(12-28-19)13-4-6-14(7-5-13)27-15-8-10-26-11-15/h1-7,9,12,15H,8,10-11H2,(H,23,24,25).
What are the key properties of 7-[4-(oxolan-3-yloxy)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
7-[4-(oxolan-3-yloxy)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 391.45 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(oxolan-3-yloxy)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137429381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).