5-(4-methylphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C22H21N3O3S2 — CID 3999789

About 5-(4-methylphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

5-(4-methylphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 3999789) has the molecular formula C22H21N3O3S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 5-(4-methylphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(4-methylphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 3999789
• Molecular Formula: C22H21N3O3S2
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.10
• IUPAC Name: 5-(4-methylphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(SCC(=O)N2CCCC2=O)nc2scc(-c3ccc(C)cc3)c2c1=O
• InChI: InChI=1S/C22H21N3O3S2/c1-3-10-25-21(28)19-16(15-8-6-14(2)7-9-15)12-29-20(19)23-22(25)30-13-18(27)24-11-4-5-17(24)26/h3,6-9,12H,1,4-5,10-11,13H2,2H3
• InChIKey: FXBPTJOBLXEQHB-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 72.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-(4-methylphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 3999789) is 5-(4-methylphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-(4-methylphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5-(4-methylphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCC(=O)N2CCCC2=O)nc2scc(-c3ccc(C)cc3)c2c1=O.

What is the InChIKey of 5-(4-methylphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The InChIKey is FXBPTJOBLXEQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S2/c1-3-10-25-21(28)19-16(15-8-6-14(2)7-9-15)12-29-20(19)23-22(25)30-13-18(27)24-11-4-5-17(24)26/h3,6-9,12H,1,4-5,10-11,13H2,2H3.

What are the key properties of 5-(4-methylphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

5-(4-methylphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 439.56 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-methylphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3999789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).