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

C23H20FN3O3S — CID 135381275

IUPAC2-ethoxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCCOc1cc(-c2cc(NCCc3cc(F)c4sccc4c3)ncn2)ccc1C(=O)O
InChIInChI=1S/C23H20FN3O3S/c1-2-30-20-11-15(3-4-17(20)23(28)29)19-12-21(27-13-26-19)25-7-5-14-9-16-6-8-31-22(16)18(24)10-14/h3-4,6,8-13H,2,5,7H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyYHMSTNLGNNTAES-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.25
Rot. Bonds8

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

2-ethoxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid (PubChem CID 135381275) has the molecular formula C23H20FN3O3S and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-ethoxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-ethoxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
PubChem CID135381275
Molecular FormulaC23H20FN3O3S
Molecular Weight437.50 g/mol
Exact Mass437.12
IUPAC Name2-ethoxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCCOc1cc(-c2cc(NCCc3cc(F)c4sccc4c3)ncn2)ccc1C(=O)O
InChIInChI=1S/C23H20FN3O3S/c1-2-30-20-11-15(3-4-17(20)23(28)29)19-12-21(27-13-26-19)25-7-5-14-9-16-6-8-31-22(16)18(24)10-14/h3-4,6,8-13H,2,5,7H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyYHMSTNLGNNTAES-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

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

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Related Compounds

US11839613, Example 362
CID 135382109
US11839613, Example 367
CID 135382225
methyl 2-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate
CID 127026406
US11839613, Example 454
CID 135380117
US11839613, Example 382
CID 135380387
US11839613, Example 35
CID 135380467
US11839613, Example 414
CID 135380798
US11839613, Example 389
CID 135380799
US11839613, Example 227
CID 135380839
US11839613, Example 475
CID 135381172
US11839613, Example 69
CID 135381322
US11839613, Example 29
CID 135381418

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-ethoxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid (CID 135381275) is 2-ethoxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-ethoxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-ethoxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid is CCOc1cc(-c2cc(NCCc3cc(F)c4sccc4c3)ncn2)ccc1C(=O)O.
What is the InChIKey of 2-ethoxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The InChIKey is YHMSTNLGNNTAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S/c1-2-30-20-11-15(3-4-17(20)23(28)29)19-12-21(27-13-26-19)25-7-5-14-9-16-6-8-31-22(16)18(24)10-14/h3-4,6,8-13H,2,5,7H2,1H3,(H,28,29)(H,25,26,27).
What are the key properties of 2-ethoxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
2-ethoxy-4-[6-[2-(7-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-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 135381275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).