3-(2-methoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H24N4O2S2 — CID 16566079

About 3-(2-methoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(2-methoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 16566079) has the molecular formula C23H24N4O2S2 and a molecular weight of 452.61 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-(2-methoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 16566079
• Molecular Formula: C23H24N4O2S2
• Molecular Weight: 452.61 g/mol
• Exact Mass: 452.13
• IUPAC Name: 3-(2-methoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: COCCn1c(SCc2ccc(-n3cccn3)cc2)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C23H24N4O2S2/c1-29-14-13-26-22(28)20-18-5-2-3-6-19(18)31-21(20)25-23(26)30-15-16-7-9-17(10-8-16)27-12-4-11-24-27/h4,7-12H,2-3,5-6,13-15H2,1H3
• InChIKey: WLRQHPSISZNDDH-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 61.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.61
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-(2-methoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 16566079) is 3-(2-methoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-(2-methoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-(2-methoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COCCn1c(SCc2ccc(-n3cccn3)cc2)nc2sc3c(c2c1=O)CCCC3.

What is the InChIKey of 3-(2-methoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is WLRQHPSISZNDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S2/c1-29-14-13-26-22(28)20-18-5-2-3-6-19(18)31-21(20)25-23(26)30-15-16-7-9-17(10-8-16)27-12-4-11-24-27/h4,7-12H,2-3,5-6,13-15H2,1H3.

What are the key properties of 3-(2-methoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

3-(2-methoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 452.61 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 16566079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).