2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C21H16N4O2S4 — CID 112784893

About 2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 112784893) has the molecular formula C21H16N4O2S4 and a molecular weight of 484.65 g/mol. Its IUPAC name is 2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 112784893
• Molecular Formula: C21H16N4O2S4
• Molecular Weight: 484.65 g/mol
• Exact Mass: 484.02
• IUPAC Name: 2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(SC(C)c2nc3scc(-c4cccs4)c3c(=O)[nH]2)nc2sccc2c1=O
• InChI: InChI=1S/C21H16N4O2S4/c1-3-7-25-20(27)12-6-9-29-18(12)24-21(25)31-11(2)16-22-17(26)15-13(10-30-19(15)23-16)14-5-4-8-28-14/h3-6,8-11H,1,7H2,2H3,(H,22,23,26)
• InChIKey: NAPJFGXGRCEDJB-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.65
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 112784893) is 2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SC(C)c2nc3scc(-c4cccs4)c3c(=O)[nH]2)nc2sccc2c1=O.

What is the InChIKey of 2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The InChIKey is NAPJFGXGRCEDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2S4/c1-3-7-25-20(27)12-6-9-29-18(12)24-21(25)31-11(2)16-22-17(26)15-13(10-30-19(15)23-16)14-5-4-8-28-14/h3-6,8-11H,1,7H2,2H3,(H,22,23,26).

What are the key properties of 2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 484.65 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 112784893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).