4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid

C22H18FN3O2S2 — CID 135381953

IUPAC4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
SMILESCSc1cc(-c2cc(NCCc3ccc4sccc4c3F)ncn2)ccc1C(=O)O
InChIInChI=1S/C22H18FN3O2S2/c1-29-19-10-14(2-4-16(19)22(27)28)17-11-20(26-12-25-17)24-8-6-13-3-5-18-15(21(13)23)7-9-30-18/h2-5,7,9-12H,6,8H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyXCQBAQCTUFCDJW-UHFFFAOYSA-N
MW439.54 g/mol
LogP5.57
Rot. Bonds7

About 4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid

4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid (PubChem CID 135381953) has the molecular formula C22H18FN3O2S2 and a molecular weight of 439.54 g/mol. Its IUPAC name is 4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
PubChem CID135381953
Molecular FormulaC22H18FN3O2S2
Molecular Weight439.54 g/mol
Exact Mass439.08
IUPAC Name4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
SMILESCSc1cc(-c2cc(NCCc3ccc4sccc4c3F)ncn2)ccc1C(=O)O
InChIInChI=1S/C22H18FN3O2S2/c1-29-19-10-14(2-4-16(19)22(27)28)17-11-20(26-12-25-17)24-8-6-13-3-5-18-15(21(13)23)7-9-30-18/h2-5,7,9-12H,6,8H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyXCQBAQCTUFCDJW-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-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The IUPAC name of 4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid (CID 135381953) is 4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid.
What is the SMILES notation for 4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The canonical SMILES for 4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid is CSc1cc(-c2cc(NCCc3ccc4sccc4c3F)ncn2)ccc1C(=O)O.
What is the InChIKey of 4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The InChIKey is XCQBAQCTUFCDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S2/c1-29-19-10-14(2-4-16(19)22(27)28)17-11-20(26-12-25-17)24-8-6-13-3-5-18-15(21(13)23)7-9-30-18/h2-5,7,9-12H,6,8H2,1H3,(H,27,28)(H,24,25,26).
What are the key properties of 4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-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-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid is sourced from PubChem (CID 135381953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).