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

C23H23N3O3S — CID 142506738

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

ethane;7-[4-(oxolan-3-yloxy)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 142506738) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is ethane;7-[4-(oxolan-3-yloxy)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: ethane;7-[4-(oxolan-3-yloxy)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
• PubChem CID: 142506738
• Molecular Formula: C23H23N3O3S
• Molecular Weight: 421.52 g/mol
• Exact Mass: 421.15
• IUPAC Name: ethane;7-[4-(oxolan-3-yloxy)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
• SMILES: CC.O=c1[nH]c(-c2ccccn2)nc2c(-c3ccc(OC4CCOC4)cc3)csc12
• InChI: InChI=1S/C21H17N3O3S.C2H6/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;1-2/h1-7,9,12,15H,8,10-11H2,(H,23,24,25);1-2H3
• InChIKey: XZXOIOWGARXVRW-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.52
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethane;7-[4-(oxolan-3-yloxy)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?

The IUPAC name of ethane;7-[4-(oxolan-3-yloxy)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (CID 142506738) is ethane;7-[4-(oxolan-3-yloxy)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.

What is the SMILES notation for ethane;7-[4-(oxolan-3-yloxy)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?

The canonical SMILES for ethane;7-[4-(oxolan-3-yloxy)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is CC.O=c1[nH]c(-c2ccccn2)nc2c(-c3ccc(OC4CCOC4)cc3)csc12.

What is the InChIKey of ethane;7-[4-(oxolan-3-yloxy)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?

The InChIKey is XZXOIOWGARXVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S.C2H6/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;1-2/h1-7,9,12,15H,8,10-11H2,(H,23,24,25);1-2H3.

What are the key properties of ethane;7-[4-(oxolan-3-yloxy)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?

ethane;7-[4-(oxolan-3-yloxy)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 421.52 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;7-[4-(oxolan-3-yloxy)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 142506738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).