2-ethoxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid

C23H20FN3O3S — CID 135381662

IUPAC2-ethoxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCCOc1cc(-c2cc(NCCc3ccc4sccc4c3F)ncn2)ccc1C(=O)O
InChIInChI=1S/C23H20FN3O3S/c1-2-30-19-11-15(3-5-16(19)23(28)29)18-12-21(27-13-26-18)25-9-7-14-4-6-20-17(22(14)24)8-10-31-20/h3-6,8,10-13H,2,7,9H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyQNZZPZOPTCRVLV-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.25
Rot. Bonds8

About 2-ethoxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid

2-ethoxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid (PubChem CID 135381662) has the molecular formula C23H20FN3O3S and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-ethoxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-ethoxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
PubChem CID135381662
Molecular FormulaC23H20FN3O3S
Molecular Weight437.50 g/mol
Exact Mass437.12
IUPAC Name2-ethoxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCCOc1cc(-c2cc(NCCc3ccc4sccc4c3F)ncn2)ccc1C(=O)O
InChIInChI=1S/C23H20FN3O3S/c1-2-30-19-11-15(3-5-16(19)23(28)29)18-12-21(27-13-26-18)25-9-7-14-4-6-20-17(22(14)24)8-10-31-20/h3-6,8,10-13H,2,7,9H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyQNZZPZOPTCRVLV-UHFFFAOYSA-N
XLogP5.25
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-ethoxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid (CID 135381662) is 2-ethoxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-ethoxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-ethoxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid is CCOc1cc(-c2cc(NCCc3ccc4sccc4c3F)ncn2)ccc1C(=O)O.
What is the InChIKey of 2-ethoxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The InChIKey is QNZZPZOPTCRVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S/c1-2-30-19-11-15(3-5-16(19)23(28)29)18-12-21(27-13-26-18)25-9-7-14-4-6-20-17(22(14)24)8-10-31-20/h3-6,8,10-13H,2,7,9H2,1H3,(H,28,29)(H,25,26,27).
What are the key properties of 2-ethoxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
2-ethoxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid has a molecular weight of 437.50 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 135381662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).