2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C24H20N2O2S2 — CID 2438978

About 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2438978) has the molecular formula C24H20N2O2S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 2438978
• Molecular Formula: C24H20N2O2S2
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.10
• IUPAC Name: 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C24H20N2O2S2/c27-19(17-12-10-16(11-13-17)15-6-2-1-3-7-15)14-29-24-25-22(28)21-18-8-4-5-9-20(18)30-23(21)26-24/h1-3,6-7,10-13H,4-5,8-9,14H2,(H,25,26,28)
• InChIKey: PJJJVVAUHZCODT-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 62.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2438978) is 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is PJJJVVAUHZCODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2S2/c27-19(17-12-10-16(11-13-17)15-6-2-1-3-7-15)14-29-24-25-22(28)21-18-8-4-5-9-20(18)30-23(21)26-24/h1-3,6-7,10-13H,4-5,8-9,14H2,(H,25,26,28).

What are the key properties of 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 432.57 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2438978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).