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

C23H20FN3O3S — CID 151554029

IUPAC2-ethylsulfanyl-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCCSc1cc(-c2cc(NCCc3cc4ccoc4cc3F)ncn2)ccc1C(=O)O
InChIInChI=1S/C23H20FN3O3S/c1-2-31-21-10-15(3-4-17(21)23(28)29)19-12-22(27-13-26-19)25-7-5-14-9-16-6-8-30-20(16)11-18(14)24/h3-4,6,8-13H,2,5,7H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyQBCACCMNMMUMNM-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.49
Rot. Bonds8

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

2-ethylsulfanyl-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid (PubChem CID 151554029) has the molecular formula C23H20FN3O3S and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-ethylsulfanyl-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-ethylsulfanyl-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
PubChem CID151554029
Molecular FormulaC23H20FN3O3S
Molecular Weight437.50 g/mol
Exact Mass437.12
IUPAC Name2-ethylsulfanyl-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCCSc1cc(-c2cc(NCCc3cc4ccoc4cc3F)ncn2)ccc1C(=O)O
InChIInChI=1S/C23H20FN3O3S/c1-2-31-21-10-15(3-4-17(21)23(28)29)19-12-22(27-13-26-19)25-7-5-14-9-16-6-8-30-20(16)11-18(14)24/h3-4,6,8-13H,2,5,7H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyQBCACCMNMMUMNM-UHFFFAOYSA-N
XLogP5.49
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-ethylsulfanyl-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid (CID 151554029) is 2-ethylsulfanyl-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-ethylsulfanyl-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-ethylsulfanyl-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid is CCSc1cc(-c2cc(NCCc3cc4ccoc4cc3F)ncn2)ccc1C(=O)O.
What is the InChIKey of 2-ethylsulfanyl-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The InChIKey is QBCACCMNMMUMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S/c1-2-31-21-10-15(3-4-17(21)23(28)29)19-12-22(27-13-26-19)25-7-5-14-9-16-6-8-30-20(16)11-18(14)24/h3-4,6,8-13H,2,5,7H2,1H3,(H,28,29)(H,25,26,27).
What are the key properties of 2-ethylsulfanyl-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
2-ethylsulfanyl-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid has a molecular weight of 437.50 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 151554029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).