ethyl 2-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate

C25H25N3O5S3 — CID 2239047

About ethyl 2-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate

ethyl 2-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate (PubChem CID 2239047) has the molecular formula C25H25N3O5S3 and a molecular weight of 543.69 g/mol. Its IUPAC name is ethyl 2-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
• PubChem CID: 2239047
• Molecular Formula: C25H25N3O5S3
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.10
• IUPAC Name: ethyl 2-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2scc(-c3ccc(C)o3)c2C(=O)OCC)nc2sc(C)c(C)c2c1=O
• InChI: InChI=1S/C25H25N3O5S3/c1-6-10-28-23(30)19-14(4)15(5)36-22(19)27-25(28)35-12-18(29)26-21-20(24(31)32-7-2)16(11-34-21)17-9-8-13(3)33-17/h6,8-9,11H,1,7,10,12H2,2-5H3,(H,26,29)
• InChIKey: ROFGKXPKICIDLU-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 103.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate (CID 2239047) is ethyl 2-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate is C=CCn1c(SCC(=O)Nc2scc(-c3ccc(C)o3)c2C(=O)OCC)nc2sc(C)c(C)c2c1=O.

What is the InChIKey of ethyl 2-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate?

The InChIKey is ROFGKXPKICIDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S3/c1-6-10-28-23(30)19-14(4)15(5)36-22(19)27-25(28)35-12-18(29)26-21-20(24(31)32-7-2)16(11-34-21)17-9-8-13(3)33-17/h6,8-9,11H,1,7,10,12H2,2-5H3,(H,26,29).

What are the key properties of ethyl 2-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate?

ethyl 2-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate has a molecular weight of 543.69 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 2239047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).