3-ethoxy-5-[6-[2-(8-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid

C23H20FN3O3S — CID 135381527

IUPAC3-ethoxy-5-[6-[2-(8-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3ccc4cccc(F)c4c3)ncn2)sc1C(=O)O
InChIInChI=1S/C23H20FN3O3S/c1-2-30-19-12-20(31-22(19)23(28)29)18-11-21(27-13-26-18)25-9-8-14-6-7-15-4-3-5-17(24)16(15)10-14/h3-7,10-13H,2,8-9H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyFPNHVYYVSHVLAH-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.25
Rot. Bonds8

About 3-ethoxy-5-[6-[2-(8-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid

3-ethoxy-5-[6-[2-(8-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid (PubChem CID 135381527) has the molecular formula C23H20FN3O3S and a molecular weight of 437.50 g/mol. Its IUPAC name is 3-ethoxy-5-[6-[2-(8-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-5-[6-[2-(8-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
PubChem CID135381527
Molecular FormulaC23H20FN3O3S
Molecular Weight437.50 g/mol
Exact Mass437.12
IUPAC Name3-ethoxy-5-[6-[2-(8-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3ccc4cccc(F)c4c3)ncn2)sc1C(=O)O
InChIInChI=1S/C23H20FN3O3S/c1-2-30-19-12-20(31-22(19)23(28)29)18-11-21(27-13-26-18)25-9-8-14-6-7-15-4-3-5-17(24)16(15)10-14/h3-7,10-13H,2,8-9H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyFPNHVYYVSHVLAH-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 3-ethoxy-5-[6-[2-(8-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The IUPAC name of 3-ethoxy-5-[6-[2-(8-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid (CID 135381527) is 3-ethoxy-5-[6-[2-(8-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-ethoxy-5-[6-[2-(8-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-ethoxy-5-[6-[2-(8-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid is CCOc1cc(-c2cc(NCCc3ccc4cccc(F)c4c3)ncn2)sc1C(=O)O.
What is the InChIKey of 3-ethoxy-5-[6-[2-(8-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The InChIKey is FPNHVYYVSHVLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S/c1-2-30-19-12-20(31-22(19)23(28)29)18-11-21(27-13-26-18)25-9-8-14-6-7-15-4-3-5-17(24)16(15)10-14/h3-7,10-13H,2,8-9H2,1H3,(H,28,29)(H,25,26,27).
What are the key properties of 3-ethoxy-5-[6-[2-(8-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
3-ethoxy-5-[6-[2-(8-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic 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 3-ethoxy-5-[6-[2-(8-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 135381527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).