5-amino-3-chloro-2-pyrimidin-4-ylsulfanylbenzoic acid

C11H8ClN3O2S — CID 107198741

IUPAC5-amino-3-chloro-2-pyrimidin-4-ylsulfanylbenzoic acid
SMILESNc1cc(Cl)c(Sc2ccncn2)c(C(=O)O)c1
InChIInChI=1S/C11H8ClN3O2S/c12-8-4-6(13)3-7(11(16)17)10(8)18-9-1-2-14-5-15-9/h1-5H,13H2,(H,16,17)
InChIKeyQXYBOOGJIPNDRZ-UHFFFAOYSA-N
MW281.72 g/mol
LogP2.56
Rot. Bonds3

About 5-amino-3-chloro-2-pyrimidin-4-ylsulfanylbenzoic acid

5-amino-3-chloro-2-pyrimidin-4-ylsulfanylbenzoic acid (PubChem CID 107198741) has the molecular formula C11H8ClN3O2S and a molecular weight of 281.72 g/mol. Its IUPAC name is 5-amino-3-chloro-2-pyrimidin-4-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-pyrimidin-4-ylsulfanylbenzoic acid
PubChem CID107198741
Molecular FormulaC11H8ClN3O2S
Molecular Weight281.72 g/mol
Exact Mass281.00
IUPAC Name5-amino-3-chloro-2-pyrimidin-4-ylsulfanylbenzoic acid
SMILESNc1cc(Cl)c(Sc2ccncn2)c(C(=O)O)c1
InChIInChI=1S/C11H8ClN3O2S/c12-8-4-6(13)3-7(11(16)17)10(8)18-9-1-2-14-5-15-9/h1-5H,13H2,(H,16,17)
InChIKeyQXYBOOGJIPNDRZ-UHFFFAOYSA-N
XLogP2.56
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-4-pyrimidin-4-ylsulfanylaniline
CID 106891354
5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoic acid
CID 107198800
5-amino-3-chloro-2-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid
CID 107198631
5-amino-3-chloro-2-(4-fluorophenyl)sulfanylbenzoic acid
CID 107198430
5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoic acid
CID 107198419
5-amino-3-chloro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 107198695
5-amino-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 107198453
ethyl 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoate
CID 107198798
ethyl 5-amino-2-[(5-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate
CID 107198756
5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzamide
CID 107198513
5-amino-3-chloro-2-(1-hydroxypropan-2-ylsulfanyl)benzoic acid
CID 107198842
2-fluoro-4-nitro-5-pyrimidin-4-ylsulfanylbenzoic acid
CID 104700228

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-pyrimidin-4-ylsulfanylbenzoic acid?
The IUPAC name of 5-amino-3-chloro-2-pyrimidin-4-ylsulfanylbenzoic acid (CID 107198741) is 5-amino-3-chloro-2-pyrimidin-4-ylsulfanylbenzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-pyrimidin-4-ylsulfanylbenzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-pyrimidin-4-ylsulfanylbenzoic acid is Nc1cc(Cl)c(Sc2ccncn2)c(C(=O)O)c1.
What is the InChIKey of 5-amino-3-chloro-2-pyrimidin-4-ylsulfanylbenzoic acid?
The InChIKey is QXYBOOGJIPNDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O2S/c12-8-4-6(13)3-7(11(16)17)10(8)18-9-1-2-14-5-15-9/h1-5H,13H2,(H,16,17).
What are the key properties of 5-amino-3-chloro-2-pyrimidin-4-ylsulfanylbenzoic acid?
5-amino-3-chloro-2-pyrimidin-4-ylsulfanylbenzoic acid has a molecular weight of 281.72 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-pyrimidin-4-ylsulfanylbenzoic acid is sourced from PubChem (CID 107198741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).