3-ethoxy-5-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid

C21H18FN3O4S — CID 135382103

IUPAC3-ethoxy-5-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4ccoc4cc3F)ncn2)sc1C(=O)O
InChIInChI=1S/C21H18FN3O4S/c1-2-28-17-10-18(30-20(17)21(26)27)15-9-19(25-11-24-15)23-5-3-12-7-13-4-6-29-16(13)8-14(12)22/h4,6-11H,2-3,5H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyQUQRZHFNHYXHJE-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.84
Rot. Bonds8

About 3-ethoxy-5-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid

3-ethoxy-5-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid (PubChem CID 135382103) has the molecular formula C21H18FN3O4S and a molecular weight of 427.46 g/mol. Its IUPAC name is 3-ethoxy-5-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-5-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
PubChem CID135382103
Molecular FormulaC21H18FN3O4S
Molecular Weight427.46 g/mol
Exact Mass427.10
IUPAC Name3-ethoxy-5-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4ccoc4cc3F)ncn2)sc1C(=O)O
InChIInChI=1S/C21H18FN3O4S/c1-2-28-17-10-18(30-20(17)21(26)27)15-9-19(25-11-24-15)23-5-3-12-7-13-4-6-29-16(13)8-14(12)22/h4,6-11H,2-3,5H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyQUQRZHFNHYXHJE-UHFFFAOYSA-N
XLogP4.84
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The IUPAC name of 3-ethoxy-5-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid (CID 135382103) is 3-ethoxy-5-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-ethoxy-5-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-ethoxy-5-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid is CCOc1cc(-c2cc(NCCc3cc4ccoc4cc3F)ncn2)sc1C(=O)O.
What is the InChIKey of 3-ethoxy-5-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The InChIKey is QUQRZHFNHYXHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4S/c1-2-28-17-10-18(30-20(17)21(26)27)15-9-19(25-11-24-15)23-5-3-12-7-13-4-6-29-16(13)8-14(12)22/h4,6-11H,2-3,5H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of 3-ethoxy-5-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
3-ethoxy-5-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid has a molecular weight of 427.46 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 135382103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).