2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid

C13H6Cl2N2O2S — CID 86625352

IUPAC2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid
SMILESO=C(O)c1cccc2sc(-c3nc(Cl)ncc3Cl)cc12
InChIInChI=1S/C13H6Cl2N2O2S/c14-8-5-16-13(15)17-11(8)10-4-7-6(12(18)19)2-1-3-9(7)20-10/h1-5H,(H,18,19)
InChIKeyODQTWTGPDQOEFJ-UHFFFAOYSA-N
MW325.18 g/mol
LogP4.36
Rot. Bonds2

About 2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid

2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid (PubChem CID 86625352) has the molecular formula C13H6Cl2N2O2S and a molecular weight of 325.18 g/mol. Its IUPAC name is 2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid
PubChem CID86625352
Molecular FormulaC13H6Cl2N2O2S
Molecular Weight325.18 g/mol
Exact Mass323.95
IUPAC Name2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid
SMILESO=C(O)c1cccc2sc(-c3nc(Cl)ncc3Cl)cc12
InChIInChI=1S/C13H6Cl2N2O2S/c14-8-5-16-13(15)17-11(8)10-4-7-6(12(18)19)2-1-3-9(7)20-10/h1-5H,(H,18,19)
InChIKeyODQTWTGPDQOEFJ-UHFFFAOYSA-N
XLogP4.36
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.18
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-carbamoylcycloprop-2-en-1-yl) 2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate
CID 91367614
2-[5-chloro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
CID 68856046
2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
CID 68854644
2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride
CID 68854643
4-(6-bromo-1-benzothiophen-2-yl)-2,5-dichloropyrimidine
CID 86625387
2-[5-methyl-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
CID 91347322
2-[(2,5-dichloropyrimidin-4-yl)amino]benzoic acid
CID 71501536
2,5-dichloro-4-(6-methylsulfanyl-1-benzothiophen-2-yl)pyrimidine
CID 86625356
2-[5-chloro-2-[3-[(2R)-2-methylpiperazin-1-yl]propylamino]pyrimidin-4-yl]-N-methyl-1-benzothiophene-4-carboxamide
CID 68856124
2-[(4-chlorophenoxy)methyl]-1-benzothiophene-4-carboxylic acid
CID 117172977
5-(4-chloro-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid
CID 115110030
5-chloro-4-(4-chlorothieno[3,2-c]pyridin-2-yl)pyrimidin-2-amine
CID 171660023

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid (CID 86625352) is 2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid is O=C(O)c1cccc2sc(-c3nc(Cl)ncc3Cl)cc12.
What is the InChIKey of 2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid?
The InChIKey is ODQTWTGPDQOEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2N2O2S/c14-8-5-16-13(15)17-11(8)10-4-7-6(12(18)19)2-1-3-9(7)20-10/h1-5H,(H,18,19).
What are the key properties of 2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid?
2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid has a molecular weight of 325.18 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid is sourced from PubChem (CID 86625352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).