5,6-dimethyl-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C21H22N2O2S2 — CID 2589567

About 5,6-dimethyl-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2589567) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 5,6-dimethyl-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5,6-dimethyl-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 2589567
• Molecular Formula: C21H22N2O2S2
• Molecular Weight: 398.55 g/mol
• Exact Mass: 398.11
• IUPAC Name: 5,6-dimethyl-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(S[C@@H](C)C(=O)c2ccc(C)cc2)nc2sc(C)c(C)c2c1=O
• InChI: InChI=1S/C21H22N2O2S2/c1-6-11-23-20(25)17-13(3)14(4)26-19(17)22-21(23)27-15(5)18(24)16-9-7-12(2)8-10-16/h6-10,15H,1,11H2,2-5H3/t15-/m0/s1
• InChIKey: XNXKFQCPAXJJEY-HNNXBMFYSA-N
• XLogP: 4.93
• TPSA: 51.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.55
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5,6-dimethyl-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 2589567) is 5,6-dimethyl-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5,6-dimethyl-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5,6-dimethyl-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(S[C@@H](C)C(=O)c2ccc(C)cc2)nc2sc(C)c(C)c2c1=O.

What is the InChIKey of 5,6-dimethyl-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The InChIKey is XNXKFQCPAXJJEY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N2O2S2/c1-6-11-23-20(25)17-13(3)14(4)26-19(17)22-21(23)27-15(5)18(24)16-9-7-12(2)8-10-16/h6-10,15H,1,11H2,2-5H3/t15-/m0/s1.

What are the key properties of 5,6-dimethyl-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

5,6-dimethyl-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 398.55 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dimethyl-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2589567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).