4-[4-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-2-yl]-2-methylsulfanylbenzoic acid

C22H18FN3O2S2 — CID 135380868

IUPAC4-[4-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-2-yl]-2-methylsulfanylbenzoic acid
SMILESCSc1cc(-c2nccc(NCCc3ccc4sccc4c3F)n2)ccc1C(=O)O
InChIInChI=1S/C22H18FN3O2S2/c1-29-18-12-14(2-4-16(18)22(27)28)21-25-10-7-19(26-21)24-9-6-13-3-5-17-15(20(13)23)8-11-30-17/h2-5,7-8,10-12H,6,9H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyMBTYUCFFIXIWBF-UHFFFAOYSA-N
MW439.54 g/mol
LogP5.57
Rot. Bonds7

About 4-[4-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-2-yl]-2-methylsulfanylbenzoic acid

4-[4-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-2-yl]-2-methylsulfanylbenzoic acid (PubChem CID 135380868) has the molecular formula C22H18FN3O2S2 and a molecular weight of 439.54 g/mol. Its IUPAC name is 4-[4-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-2-yl]-2-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-[4-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-2-yl]-2-methylsulfanylbenzoic acid
PubChem CID135380868
Molecular FormulaC22H18FN3O2S2
Molecular Weight439.54 g/mol
Exact Mass439.08
IUPAC Name4-[4-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-2-yl]-2-methylsulfanylbenzoic acid
SMILESCSc1cc(-c2nccc(NCCc3ccc4sccc4c3F)n2)ccc1C(=O)O
InChIInChI=1S/C22H18FN3O2S2/c1-29-18-12-14(2-4-16(18)22(27)28)21-25-10-7-19(26-21)24-9-6-13-3-5-17-15(20(13)23)8-11-30-17/h2-5,7-8,10-12H,6,9H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyMBTYUCFFIXIWBF-UHFFFAOYSA-N
XLogP5.57
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-2-yl]-2-methylsulfanylbenzoic acid?
The IUPAC name of 4-[4-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-2-yl]-2-methylsulfanylbenzoic acid (CID 135380868) is 4-[4-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-2-yl]-2-methylsulfanylbenzoic acid.
What is the SMILES notation for 4-[4-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-2-yl]-2-methylsulfanylbenzoic acid?
The canonical SMILES for 4-[4-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-2-yl]-2-methylsulfanylbenzoic acid is CSc1cc(-c2nccc(NCCc3ccc4sccc4c3F)n2)ccc1C(=O)O.
What is the InChIKey of 4-[4-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-2-yl]-2-methylsulfanylbenzoic acid?
The InChIKey is MBTYUCFFIXIWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S2/c1-29-18-12-14(2-4-16(18)22(27)28)21-25-10-7-19(26-21)24-9-6-13-3-5-17-15(20(13)23)8-11-30-17/h2-5,7-8,10-12H,6,9H2,1H3,(H,27,28)(H,24,25,26).
What are the key properties of 4-[4-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-2-yl]-2-methylsulfanylbenzoic acid?
4-[4-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-2-yl]-2-methylsulfanylbenzoic acid has a molecular weight of 439.54 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-2-yl]-2-methylsulfanylbenzoic acid is sourced from PubChem (CID 135380868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).