2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C25H22N4O4S2 — CID 2475593

About 2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2475593) has the molecular formula C25H22N4O4S2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 2475593
• Molecular Formula: C25H22N4O4S2
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.11
• IUPAC Name: 2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)nc2scc(-c3ccco3)c2c1=O
• InChI: InChI=1S/C25H22N4O4S2/c1-4-11-28-22(31)20-15(18-10-7-12-33-18)13-34-21(20)27-24(28)35-14-19(30)29-17-9-6-5-8-16(17)26-23(32)25(29,2)3/h4-10,12-13H,1,11,14H2,2-3H3,(H,26,32)
• InChIKey: IDYOONIAWUTEFR-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 97.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 2475593) is 2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)nc2scc(-c3ccco3)c2c1=O.

What is the InChIKey of 2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The InChIKey is IDYOONIAWUTEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S2/c1-4-11-28-22(31)20-15(18-10-7-12-33-18)13-34-21(20)27-24(28)35-14-19(30)29-17-9-6-5-8-16(17)26-23(32)25(29,2)3/h4-10,12-13H,1,11,14H2,2-3H3,(H,26,32).

What are the key properties of 2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 506.61 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2475593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).