2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C26H24N2O2S2 — CID 4271002

About 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 4271002) has the molecular formula C26H24N2O2S2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 4271002
• Molecular Formula: C26H24N2O2S2
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.13
• IUPAC Name: 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(SCC(=O)c2cc(C)ccc2C)nc2scc(-c3ccc(C)cc3)c2c1=O
• InChI: InChI=1S/C26H24N2O2S2/c1-5-12-28-25(30)23-21(19-10-7-16(2)8-11-19)14-31-24(23)27-26(28)32-15-22(29)20-13-17(3)6-9-18(20)4/h5-11,13-14H,1,12,15H2,2-4H3
• InChIKey: BXXOMMGZJCHFCS-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 51.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.62
LogP ≤ 5	6.21
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 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 4271002) is 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCC(=O)c2cc(C)ccc2C)nc2scc(-c3ccc(C)cc3)c2c1=O.

What is the InChIKey of 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The InChIKey is BXXOMMGZJCHFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2S2/c1-5-12-28-25(30)23-21(19-10-7-16(2)8-11-19)14-31-24(23)27-26(28)32-15-22(29)20-13-17(3)6-9-18(20)4/h5-11,13-14H,1,12,15H2,2-4H3.

What are the key properties of 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 460.62 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4271002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).