2-ethoxy-4-[6-[2-(7-fluoro-6-methoxy-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid

C24H22FN3O4S — CID 152657296

IUPAC2-ethoxy-4-[6-[2-(7-fluoro-6-methoxy-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4ccsc4c(F)c3OC)ncn2)ccc1C(=O)O
InChIInChI=1S/C24H22FN3O4S/c1-3-32-19-11-14(4-5-17(19)24(29)30)18-12-20(28-13-27-18)26-8-6-15-10-16-7-9-33-23(16)21(25)22(15)31-2/h4-5,7,9-13H,3,6,8H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyZIUCFTPLIQYRSS-UHFFFAOYSA-N
MW467.52 g/mol
LogP5.26
Rot. Bonds9

About 2-ethoxy-4-[6-[2-(7-fluoro-6-methoxy-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid

2-ethoxy-4-[6-[2-(7-fluoro-6-methoxy-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid (PubChem CID 152657296) has the molecular formula C24H22FN3O4S and a molecular weight of 467.52 g/mol. Its IUPAC name is 2-ethoxy-4-[6-[2-(7-fluoro-6-methoxy-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-ethoxy-4-[6-[2-(7-fluoro-6-methoxy-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
PubChem CID152657296
Molecular FormulaC24H22FN3O4S
Molecular Weight467.52 g/mol
Exact Mass467.13
IUPAC Name2-ethoxy-4-[6-[2-(7-fluoro-6-methoxy-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4ccsc4c(F)c3OC)ncn2)ccc1C(=O)O
InChIInChI=1S/C24H22FN3O4S/c1-3-32-19-11-14(4-5-17(19)24(29)30)18-12-20(28-13-27-18)26-8-6-15-10-16-7-9-33-23(16)21(25)22(15)31-2/h4-5,7,9-13H,3,6,8H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyZIUCFTPLIQYRSS-UHFFFAOYSA-N
XLogP5.26
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[6-[2-(7-fluoro-6-methoxy-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-ethoxy-4-[6-[2-(7-fluoro-6-methoxy-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid (CID 152657296) is 2-ethoxy-4-[6-[2-(7-fluoro-6-methoxy-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-ethoxy-4-[6-[2-(7-fluoro-6-methoxy-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-ethoxy-4-[6-[2-(7-fluoro-6-methoxy-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid is CCOc1cc(-c2cc(NCCc3cc4ccsc4c(F)c3OC)ncn2)ccc1C(=O)O.
What is the InChIKey of 2-ethoxy-4-[6-[2-(7-fluoro-6-methoxy-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The InChIKey is ZIUCFTPLIQYRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O4S/c1-3-32-19-11-14(4-5-17(19)24(29)30)18-12-20(28-13-27-18)26-8-6-15-10-16-7-9-33-23(16)21(25)22(15)31-2/h4-5,7,9-13H,3,6,8H2,1-2H3,(H,29,30)(H,26,27,28).
What are the key properties of 2-ethoxy-4-[6-[2-(7-fluoro-6-methoxy-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
2-ethoxy-4-[6-[2-(7-fluoro-6-methoxy-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid has a molecular weight of 467.52 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[6-[2-(7-fluoro-6-methoxy-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 152657296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).