2-(2-chloro-5-methylpyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid

C14H9ClN2O2S — CID 86625389

IUPAC2-(2-chloro-5-methylpyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid
SMILESCc1cnc(Cl)nc1-c1cc2c(C(=O)O)cccc2s1
InChIInChI=1S/C14H9ClN2O2S/c1-7-6-16-14(15)17-12(7)11-5-9-8(13(18)19)3-2-4-10(9)20-11/h2-6H,1H3,(H,18,19)
InChIKeyJFBNLELOIYRXCM-UHFFFAOYSA-N
MW304.76 g/mol
LogP4.02
Rot. Bonds2

About 2-(2-chloro-5-methylpyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid

2-(2-chloro-5-methylpyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid (PubChem CID 86625389) has the molecular formula C14H9ClN2O2S and a molecular weight of 304.76 g/mol. Its IUPAC name is 2-(2-chloro-5-methylpyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-chloro-5-methylpyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid
PubChem CID86625389
Molecular FormulaC14H9ClN2O2S
Molecular Weight304.76 g/mol
Exact Mass304.01
IUPAC Name2-(2-chloro-5-methylpyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid
SMILESCc1cnc(Cl)nc1-c1cc2c(C(=O)O)cccc2s1
InChIInChI=1S/C14H9ClN2O2S/c1-7-6-16-14(15)17-12(7)11-5-9-8(13(18)19)3-2-4-10(9)20-11/h2-6H,1H3,(H,18,19)
InChIKeyJFBNLELOIYRXCM-UHFFFAOYSA-N
XLogP4.02
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.76
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methylpyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 2-(2-chloro-5-methylpyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid (CID 86625389) is 2-(2-chloro-5-methylpyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 2-(2-chloro-5-methylpyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 2-(2-chloro-5-methylpyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid is Cc1cnc(Cl)nc1-c1cc2c(C(=O)O)cccc2s1.
What is the InChIKey of 2-(2-chloro-5-methylpyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid?
The InChIKey is JFBNLELOIYRXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O2S/c1-7-6-16-14(15)17-12(7)11-5-9-8(13(18)19)3-2-4-10(9)20-11/h2-6H,1H3,(H,18,19).
What are the key properties of 2-(2-chloro-5-methylpyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid?
2-(2-chloro-5-methylpyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid has a molecular weight of 304.76 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methylpyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid is sourced from PubChem (CID 86625389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).