3-ethoxy-5-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid

C21H20FN3O5S — CID 135380467

IUPAC3-ethoxy-5-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3cc(F)c4c(c3)OCCO4)ncn2)sc1C(=O)O
InChIInChI=1S/C21H20FN3O5S/c1-2-28-16-10-17(31-20(16)21(26)27)14-9-18(25-11-24-14)23-4-3-12-7-13(22)19-15(8-12)29-5-6-30-19/h7-11H,2-6H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyTWKPPUXGUQDCBK-UHFFFAOYSA-N
MW445.47 g/mol
LogP3.87
Rot. Bonds8

About 3-ethoxy-5-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid

3-ethoxy-5-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid (PubChem CID 135380467) has the molecular formula C21H20FN3O5S and a molecular weight of 445.47 g/mol. Its IUPAC name is 3-ethoxy-5-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-5-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
PubChem CID135380467
Molecular FormulaC21H20FN3O5S
Molecular Weight445.47 g/mol
Exact Mass445.11
IUPAC Name3-ethoxy-5-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3cc(F)c4c(c3)OCCO4)ncn2)sc1C(=O)O
InChIInChI=1S/C21H20FN3O5S/c1-2-28-16-10-17(31-20(16)21(26)27)14-9-18(25-11-24-14)23-4-3-12-7-13(22)19-15(8-12)29-5-6-30-19/h7-11H,2-6H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyTWKPPUXGUQDCBK-UHFFFAOYSA-N
XLogP3.87
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The IUPAC name of 3-ethoxy-5-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid (CID 135380467) is 3-ethoxy-5-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-ethoxy-5-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-ethoxy-5-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid is CCOc1cc(-c2cc(NCCc3cc(F)c4c(c3)OCCO4)ncn2)sc1C(=O)O.
What is the InChIKey of 3-ethoxy-5-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The InChIKey is TWKPPUXGUQDCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O5S/c1-2-28-16-10-17(31-20(16)21(26)27)14-9-18(25-11-24-14)23-4-3-12-7-13(22)19-15(8-12)29-5-6-30-19/h7-11H,2-6H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of 3-ethoxy-5-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
3-ethoxy-5-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid has a molecular weight of 445.47 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 135380467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).