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

C23H21N3O2S2 — CID 135382019

IUPAC4-[6-[2-(4-methyl-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
SMILESCSc1cc(-c2cc(NCCc3ccc4sccc4c3C)ncn2)ccc1C(=O)O
InChIInChI=1S/C23H21N3O2S2/c1-14-15(4-6-20-17(14)8-10-30-20)7-9-24-22-12-19(25-13-26-22)16-3-5-18(23(27)28)21(11-16)29-2/h3-6,8,10-13H,7,9H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyGDXSKHNBJAIDTC-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.74
Rot. Bonds7

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

4-[6-[2-(4-methyl-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid (PubChem CID 135382019) has the molecular formula C23H21N3O2S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 4-[6-[2-(4-methyl-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-[6-[2-(4-methyl-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
PubChem CID135382019
Molecular FormulaC23H21N3O2S2
Molecular Weight435.57 g/mol
Exact Mass435.11
IUPAC Name4-[6-[2-(4-methyl-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
SMILESCSc1cc(-c2cc(NCCc3ccc4sccc4c3C)ncn2)ccc1C(=O)O
InChIInChI=1S/C23H21N3O2S2/c1-14-15(4-6-20-17(14)8-10-30-20)7-9-24-22-12-19(25-13-26-22)16-3-5-18(23(27)28)21(11-16)29-2/h3-6,8,10-13H,7,9H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyGDXSKHNBJAIDTC-UHFFFAOYSA-N
XLogP5.74
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.74
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-methyl-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The IUPAC name of 4-[6-[2-(4-methyl-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid (CID 135382019) is 4-[6-[2-(4-methyl-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid.
What is the SMILES notation for 4-[6-[2-(4-methyl-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The canonical SMILES for 4-[6-[2-(4-methyl-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid is CSc1cc(-c2cc(NCCc3ccc4sccc4c3C)ncn2)ccc1C(=O)O.
What is the InChIKey of 4-[6-[2-(4-methyl-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The InChIKey is GDXSKHNBJAIDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S2/c1-14-15(4-6-20-17(14)8-10-30-20)7-9-24-22-12-19(25-13-26-22)16-3-5-18(23(27)28)21(11-16)29-2/h3-6,8,10-13H,7,9H2,1-2H3,(H,27,28)(H,24,25,26).
What are the key properties of 4-[6-[2-(4-methyl-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
4-[6-[2-(4-methyl-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid has a molecular weight of 435.57 g/mol, XLogP of 5.74, 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-methyl-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid is sourced from PubChem (CID 135382019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).