(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide

C₂₁H₁₄ClFN₄OS — CID 155512812

About (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide (PubChem CID 155512812) has the molecular formula C₂₁H₁₄ClFN₄OS and a molecular weight of 424.89 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide
• PubChem CID: 155512812
• Molecular Formula: C₂₁H₁₄ClFN₄OS
• Molecular Weight: 424.89 g/mol
• Exact Mass: 424.06
• IUPAC Name: (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide
• SMILES: O=C(/C=C/c1ccccc1)Nc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2s1
• InChI: InChI=1S/C21H14ClFN4OS/c22-15-10-14(7-8-16(15)23)26-21-20-17(24-12-25-21)11-19(29-20)27-18(28)9-6-13-4-2-1-3-5-13/h1-12H,(H,27,28)(H,24,25,26)/b9-6+
• InChIKey: QYSPUHCWSARYAQ-RMKNXTFCSA-N
• XLogP: 5.88
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.89
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide (CID 155512812) is (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2s1.

What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide?

The InChIKey is QYSPUHCWSARYAQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H14ClFN4OS/c22-15-10-14(7-8-16(15)23)26-21-20-17(24-12-25-21)11-19(29-20)27-18(28)9-6-13-4-2-1-3-5-13/h1-12H,(H,27,28)(H,24,25,26)/b9-6+.

What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide?

(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide has a molecular weight of 424.89 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 155512812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155512812 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.