2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C21H15ClN2O2S2 — CID 20999068

About 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 20999068) has the molecular formula C21H15ClN2O2S2 and a molecular weight of 426.95 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 20999068
• Molecular Formula: C21H15ClN2O2S2
• Molecular Weight: 426.95 g/mol
• Exact Mass: 426.03
• IUPAC Name: 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: Cc1sc2nc(SCC(=O)c3ccc(Cl)cc3)[nH]c(=O)c2c1-c1ccccc1
• InChI: InChI=1S/C21H15ClN2O2S2/c1-12-17(14-5-3-2-4-6-14)18-19(26)23-21(24-20(18)28-12)27-11-16(25)13-7-9-15(22)10-8-13/h2-10H,11H2,1H3,(H,23,24,26)
• InChIKey: NVFRQPYQBPOBJD-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 62.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.95
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 20999068) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SCC(=O)c3ccc(Cl)cc3)[nH]c(=O)c2c1-c1ccccc1.

What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is NVFRQPYQBPOBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O2S2/c1-12-17(14-5-3-2-4-6-14)18-19(26)23-21(24-20(18)28-12)27-11-16(25)13-7-9-15(22)10-8-13/h2-10H,11H2,1H3,(H,23,24,26).

What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 426.95 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 20999068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).