2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol

C27H24ClFN4O2S — CID 59380407

About 2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol

2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol (PubChem CID 59380407) has the molecular formula C27H24ClFN4O2S and a molecular weight of 523.03 g/mol. Its IUPAC name is 2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol.

Molecular Properties

• Compound Name: 2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol
• PubChem CID: 59380407
• Molecular Formula: C27H24ClFN4O2S
• Molecular Weight: 523.03 g/mol
• Exact Mass: 522.13
• IUPAC Name: 2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol
• SMILES: OCCNCCc1ccc2c(c1)sc1ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
• InChI: InChI=1S/C27H24ClFN4O2S/c28-22-14-20(5-7-23(22)35-15-18-2-1-3-19(29)12-18)33-26-25-21-6-4-17(8-9-30-10-11-34)13-24(21)36-27(25)32-16-31-26/h1-7,12-14,16,30,34H,8-11,15H2,(H,31,32,33)
• InChIKey: JFCCJCARTWGFRA-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 79.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.03
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol?

The IUPAC name of 2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol (CID 59380407) is 2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol.

What is the SMILES notation for 2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol?

The canonical SMILES for 2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol is OCCNCCc1ccc2c(c1)sc1ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12.

What is the InChIKey of 2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol?

The InChIKey is JFCCJCARTWGFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN4O2S/c28-22-14-20(5-7-23(22)35-15-18-2-1-3-19(29)12-18)33-26-25-21-6-4-17(8-9-30-10-11-34)13-24(21)36-27(25)32-16-31-26/h1-7,12-14,16,30,34H,8-11,15H2,(H,31,32,33).

What are the key properties of 2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol?

2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol has a molecular weight of 523.03 g/mol, XLogP of 6.08, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol is sourced from PubChem (CID 59380407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).