2-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C25H22ClFN2O3S — CID 2284102

About 2-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2284102) has the molecular formula C25H22ClFN2O3S and a molecular weight of 484.98 g/mol. Its IUPAC name is 2-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 2284102
• Molecular Formula: C25H22ClFN2O3S
• Molecular Weight: 484.98 g/mol
• Exact Mass: 484.10
• IUPAC Name: 2-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Cl)c1OCc1ccccc1F
• InChI: InChI=1S/C25H22ClFN2O3S/c1-2-31-19-12-15(11-17(26)22(19)32-13-14-7-3-5-9-18(14)27)23-28-24(30)21-16-8-4-6-10-20(16)33-25(21)29-23/h3,5,7,9,11-12H,2,4,6,8,10,13H2,1H3,(H,28,29,30)
• InChIKey: DJBUHUICCCIFFI-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 64.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.98
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2284102) is 2-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Cl)c1OCc1ccccc1F.

What is the InChIKey of 2-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is DJBUHUICCCIFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O3S/c1-2-31-19-12-15(11-17(26)22(19)32-13-14-7-3-5-9-18(14)27)23-28-24(30)21-16-8-4-6-10-20(16)33-25(21)29-23/h3,5,7,9,11-12H,2,4,6,8,10,13H2,1H3,(H,28,29,30).

What are the key properties of 2-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

2-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 484.98 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2284102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).